Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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1
primary_name
string
cas_number
string
cid
int64
iupac_name
string
canonical_smiles
string
inchi
string
inchi_key
string
molecular_formula
string
molecular_weight
float64
exact_mass
float64
xlogp
float64
tpsa
float64
complexity
int64
charge
int64
h_bond_donor_count
int64
h_bond_acceptor_count
int64
rotatable_bond_count
int64
heavy_atom_count
int64
flash_point
string
boiling_point
string
acute_aquatic_toxicity
int64
acute_toxicity_dermal
int64
acute_toxicity_inhalation
int64
acute_toxicity_oral
int64
aspiration_hazard
int64
carcinogenicity
int64
chronic_aquatic_toxicity
int64
eye_damage_irritation
int64
flammable_liquids
int64
flammable_solids
int64
germ_cell_mutagenicity
int64
metal_corrosion
int64
organic_peroxides
int64
reproductive_toxicity
int64
respiratory_sensitization
int64
self_reactive_substances
int64
skin_corrosion_irritation
int64
skin_sensitization
int64
stot_repeated_exposure
int64
stot_single_exposure
int64
1-FLUORO-2-NITROBENZENE
001493-27-2
73,895
1-fluoro-2-nitrobenzene
C1=CC=C(C(=C1)[N+](=O)[O-])F
InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
PWKNBLFSJAVFAB-UHFFFAOYSA-N
C6H4FNO2
141.1
141.022607
1.7
45.8
134
0
0
3
0
10
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
1-FLUORO-3-NITROBENZENE
000402-67-5
9,823
1-fluoro-3-nitrobenzene
C1=CC(=CC(=C1)F)[N+](=O)[O-]
InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
WMASLRCNNKMRFP-UHFFFAOYSA-N
C6H4FNO2
141.1
141.022607
1.9
45.8
134
0
0
3
0
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
0
3-FLUOROPHENOL
000372-20-3
9,743
3-fluorophenol
C1=CC(=CC(=C1)F)O
InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H
SJTBRFHBXDZMPS-UHFFFAOYSA-N
C6H5FO
112.1
112.032443
1.9
20.2
74
0
1
2
0
8
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
4-NITROBENZAMIDE
000619-80-7
12,091
4-nitrobenzamide
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)
ZESWUEBPRPGMTP-UHFFFAOYSA-N
C7H6N2O3
166.13
166.037842
0.8
88.9
191
0
1
3
1
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-METHYL-2-NITROANILINE
000089-62-3
6,978
4-methyl-2-nitroaniline
CC1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
DLURHXYXQYMPLT-UHFFFAOYSA-N
C7H8N2O2
152.15
152.058578
2
71.8
155
0
1
3
0
11
315 °F (NTP, 1992)
null
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
(R)-(-)-EPINEPHRINE
000051-43-4
5,816
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CNC[C@@H](C1=CC(=C(C=C1)O)O)O
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
UCTWMZQNUQWSLP-VIFPVBQESA-N
C9H13NO3
183.2
183.089543
-1.4
72.7
154
0
4
4
3
13
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4-AMINOBENZOTRIFLUORIDE
000455-14-1
9,964
4-(trifluoromethyl)aniline
C1=CC(=CC=C1C(F)(F)F)N
InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
ODGIMMLDVSWADK-UHFFFAOYSA-N
C7H6F3N
161.12
161.045234
2.4
26
124
0
1
4
0
11
null
null
1
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
0
2,6-DIMETHYLPHENYL ISOCYANATE
028556-81-2
98,787
2-isocyanato-1,3-dimethylbenzene
CC1=C(C(=CC=C1)C)N=C=O
InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
YQLRKXVEALTVCZ-UHFFFAOYSA-N
C9H9NO
147.17
147.068414
3.5
29.4
162
0
0
2
1
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
1
TETRAFLUOROTEREPHTHALONITRILE
001835-49-0
15,783
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile
C(#N)C1=C(C(=C(C(=C1F)F)C#N)F)F
InChI=1S/C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
PCRSJGWFEMHHEW-UHFFFAOYSA-N
C8F4N2
200.09
199.999761
1.8
47.6
266
0
0
6
0
14
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-CHLORO-O-TOLUIDINE
000087-63-8
6,897
2-chloro-6-methylaniline
CC1=C(C(=CC=C1)Cl)N
InChI=1S/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3
WFNLHDJJZSJARK-UHFFFAOYSA-N
C7H8ClN
141.6
141.034527
2.2
26
94
0
1
1
0
9
null
null
0
1
1
1
0
0
0
1
0
0
1
0
0
0
0
0
1
0
1
1
1,4-PHENYLENE DIISOTHIOCYANATE
004044-65-9
19,958
1,4-diisothiocyanatobenzene
C1=CC(=CC=C1N=C=S)N=C=S
InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
OMWQUXGVXQELIX-UHFFFAOYSA-N
C8H4N2S2
192.3
191.981591
4.7
88.9
205
0
0
4
2
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
1
2-METHYL-3-NITROANILINE
000603-83-8
11,783
2-methyl-3-nitroaniline
CC1=C(C=CC=C1[N+](=O)[O-])N
InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3
HFCFJYRLBAANKN-UHFFFAOYSA-N
C7H8N2O2
152.15
152.058578
1.8
71.8
155
0
1
3
0
11
null
581 °F at 760 mmHg (decomposes) (NTP, 1992)
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
PENTAFLUOROBENZOIC ACID
000602-94-8
11,770
2,3,4,5,6-pentafluorobenzoic acid
C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O
InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
YZERDTREOUSUHF-UHFFFAOYSA-N
C7HF5O2
212.07
211.98967
2
37.3
220
0
1
7
1
14
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(+/-)-NOREPINEPHRINE HYDROCHLORIDE
000055-27-6
5,923
4-(2-amino-1-hydroxyethyl)benzene-1,2-diol;hydrochloride
C1=CC(=C(C=C1C(CN)O)O)O.Cl
InChI=1S/C8H11NO3.ClH/c9-4-8(12)5-1-2-6(10)7(11)3-5;/h1-3,8,10-12H,4,9H2;1H
FQTFHMSZCSUVEU-UHFFFAOYSA-N
C8H12ClNO3
205.64
205.050571
null
86.7
142
0
5
4
2
13
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4-FLUOROCINNAMIC ACID
000459-32-5
98,070
3-(4-fluorophenyl)prop-2-enoic acid
C1=CC(=CC=C1C=CC(=O)O)F
InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
ISMMYAZSUSYVQG-UHFFFAOYSA-N
C9H7FO2
166.15
166.043008
1.9
37.3
181
0
1
3
2
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ALPHA,ALPHA,ALPHA-TRIFLUORO-M-CRESOL
000098-17-9
7,376
3-(trifluoromethyl)phenol
C1=CC(=CC(=C1)O)C(F)(F)F
InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
UGEJOEBBMPOJMT-UHFFFAOYSA-N
C7H5F3O
162.11
162.029249
3
20.2
132
0
1
4
0
11
null
null
0
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
1,4-DICHLOROBENZENE-D4
003855-82-1
123,202
1,4-dichloro-2,3,5,6-tetradeuteriobenzene
[2H]C1=C(C(=C(C(=C1Cl)[2H])[2H])Cl)[2H]
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H/i1D,2D,3D,4D
OCJBOOLMMGQPQU-RHQRLBAQSA-N
C6H4Cl2
151.02
149.994113
3.4
0
54
0
0
0
0
8
null
null
1
0
0
1
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
4-NITROBENZENEACETONITRILE
000555-21-5
68,386
2-(4-nitrophenyl)acetonitrile
C1=CC(=CC=C1CC#N)[N+](=O)[O-]
InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
PXNJGLAVKOXITN-UHFFFAOYSA-N
C8H6N2O2
162.15
162.042927
1.4
69.6
205
0
0
3
1
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
P-NITRO-DL-PHENYLALANINE
002922-40-9
65,089
2-amino-3-(4-nitrophenyl)propanoic acid
C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
GTVVZTAFGPQSPC-UHFFFAOYSA-N
C9H10N2O4
210.19
210.064057
-1.2
109
243
0
2
5
3
15
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N-METHYL-N-NITROSOANILINE
000614-00-6
11,957
N-methyl-N-phenylnitrous amide
CN(C1=CC=CC=C1)N=O
InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3
MAXCWSIJKVASQC-UHFFFAOYSA-N
C7H8N2O
136.15
136.063663
1.7
32.7
110
0
0
3
1
10
null
225 °C, decomp
0
1
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
DL-ARTERENOL
000138-65-8
951
4-(2-amino-1-hydroxyethyl)benzene-1,2-diol
C1=CC(=C(C=C1C(CN)O)O)O
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
SFLSHLFXELFNJZ-UHFFFAOYSA-N
C8H11NO3
169.18
169.073893
-1.2
86.7
142
0
4
4
2
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
TRIETHANOLAMINE DODECYLBENZENE SULFONATE
027323-41-7
33,782
2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecylbenzenesulfonic acid
CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O.C(CO)N(CCO)CCO
InChI=1S/C18H30O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;8-4-1-7(2-5-9)3-6-10/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);8-10H,1-6H2
AVQBNVFOJDNROP-UHFFFAOYSA-N
C24H45NO6S
475.7
475.296759
null
127
415
0
4
7
18
32
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
P-TOLUENESULFONIC ACID, SODIUM SALT
000657-84-1
24,195,884
null
CC1=CC=C(C=C1)S(=O)(=O)O.[Na]
InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
CUYTYLVEYFUAAX-UHFFFAOYSA-N
C7H8NaO3S
195.19
195.009185
null
62.8
206
0
1
3
1
12
null
null
1
1
1
1
0
1
1
1
0
0
1
0
0
0
0
0
0
1
0
0
4-AMINOPHTHALONITRILE
056765-79-8
92,529
4-aminobenzene-1,2-dicarbonitrile
C1=CC(=C(C=C1N)C#N)C#N
InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2
RRCAJFYQXKPXOJ-UHFFFAOYSA-N
C8H5N3
143.15
143.048347
0.7
73.6
228
0
1
3
0
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-METHYL-4-NITROANILINE
000099-52-5
7,441
2-methyl-4-nitroaniline
CC1=C(C=CC(=C1)[N+](=O)[O-])N
InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
XTTIQGSLJBWVIV-UHFFFAOYSA-N
C7H8N2O2
152.15
152.058578
1.1
71.8
155
0
1
3
0
11
null
null
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
3-CHLORO-4-METHYLANILINE
000095-74-9
7,255
3-chloro-4-methylaniline
CC1=C(C=C(C=C1)N)Cl
InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
RQKFYFNZSHWXAW-UHFFFAOYSA-N
C7H8ClN
141.6
141.034527
2.9
26
94
0
1
1
0
9
212 °F (NTP, 1992)
468 to 471 °F at 760 mmHg (NTP, 1992)
1
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
TETRAMETHYLAMMONIUM HYDROGENPHTHALATE
079723-02-7
12,892,904
2-carboxybenzoate;tetramethylazanium
C[N+](C)(C)C.C1=CC=C(C(=C1)C(=O)O)C(=O)[O-]
InChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1
KQTFRASJMFIJPC-UHFFFAOYSA-M
C12H17NO4
239.27
239.115758
null
77.4
213
0
1
4
1
17
null
null
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1-ACETYL-2-PHENYLHYDRAZINE
000114-83-0
8,247
N'-phenylacetohydrazide
CC(=O)NNC1=CC=CC=C1
InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)
UICBCXONCUFSOI-UHFFFAOYSA-N
C8H10N2O
150.18
150.079313
0.7
41.1
130
0
2
2
2
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
3,4-DICHLOROPHENYLACETONITRILE
003218-49-3
76,690
2-(3,4-dichlorophenyl)acetonitrile
C1=CC(=C(C=C1CC#N)Cl)Cl
InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
QWZNCAFWRZZJMA-UHFFFAOYSA-N
C8H5Cl2N
186.03
184.979905
3.3
23.8
172
0
0
1
1
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-BROMO-4-METHYLANILINE
007745-91-7
82,187
3-bromo-4-methylaniline
CC1=C(C=C(C=C1)N)Br
InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
GRXMMIBZRMKADT-UHFFFAOYSA-N
C7H8BrN
186.05
184.98401
1.5
26
94
0
1
1
0
9
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MANDELONITRILE
000532-28-5
10,758
2-hydroxy-2-phenylacetonitrile
C1=CC=C(C=C1)C(C#N)O
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
NNICRUQPODTGRU-UHFFFAOYSA-N
C8H7NO
133.15
133.052764
1
44
141
0
1
2
1
10
179.5 °F (NTP, 1992)
338 °F at 760 mmHg (decomposes) (NTP, 1992)
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
N4,N4-DIETHYL-2-METHYL-1,4-PHENYLENE-DIAMINE MONOHYDROCHLORIDE
002051-79-8
108,623
4-N,4-N-diethyl-2-methylbenzene-1,4-diamine;hydrochloride
CCN(CC)C1=CC(=C(C=C1)N)C.Cl
InChI=1S/C11H18N2.ClH/c1-4-13(5-2)10-6-7-11(12)9(3)8-10;/h6-8H,4-5,12H2,1-3H3;1H
MPLZNPZPPXERDA-UHFFFAOYSA-N
C11H19ClN2
214.73
214.123676
null
29.3
143
0
2
2
3
14
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
4-BROMOBENZONITRILE
000623-00-7
12,162
4-bromobenzonitrile
C1=CC(=CC=C1C#N)Br
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
HQSCPPCMBMFJJN-UHFFFAOYSA-N
C7H4BrN
182.02
180.95271
2.6
23.8
127
0
0
1
0
9
null
null
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
3-IODOBENZONITRILE
069113-59-3
144,341
3-iodobenzonitrile
C1=CC(=CC(=C1)I)C#N
InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
BGARPMGQRREXLN-UHFFFAOYSA-N
C7H4IN
229.02
228.93885
3
23.8
135
0
0
1
0
9
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NITROSOBENZENE
000586-96-9
11,473
nitrosobenzene
C1=CC=C(C=C1)N=O
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
NLRKCXQQSUWLCH-UHFFFAOYSA-N
C6H5NO
107.11
107.037114
2
29.4
76
0
0
2
0
8
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4-TERT-BUTYLBENZALDEHYDE
000939-97-9
70,324
4-tert-butylbenzaldehyde
CC(C)(C)C1=CC=C(C=C1)C=O
InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
OTXINXDGSUFPNU-UHFFFAOYSA-N
C11H14O
162.23
162.104465
3.1
17.1
147
0
0
1
2
12
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
1
1
0
0
1
0
0
METHYL 2,4-DICHLOROPHENYLACETATE
055954-23-9
2,734,106
methyl 2-(2,4-dichlorophenyl)acetate
COC(=O)CC1=C(C=C(C=C1)Cl)Cl
InChI=1S/C9H8Cl2O2/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5H,4H2,1H3
SRCVNBFTEARRJY-UHFFFAOYSA-N
C9H8Cl2O2
219.06
217.990135
3.2
26.3
184
0
0
2
3
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ANILINE-D7
014545-23-4
2,733,418
N,N,2,3,4,5,6-heptadeuterioaniline
[2H]C1=C(C(=C(C(=C1[2H])[2H])N([2H])[2H])[2H])[2H]
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D/hD2
PAYRUJLWNCNPSJ-LQHBDRBESA-N
C6H7N
100.17
100.101786
0.9
26
46
0
1
1
0
7
null
null
1
1
1
1
0
1
0
1
0
0
1
0
0
0
0
0
0
1
1
0
N-METHYL-4-NITROBENZENAMINE
000100-15-2
7,483
N-methyl-4-nitroaniline
CNC1=CC=C(C=C1)[N+](=O)[O-]
InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3
XIFJZJPMHNUGRA-UHFFFAOYSA-N
C7H8N2O2
152.15
152.058578
2
57.9
136
0
1
3
1
11
null
Decomposes (NTP, 1992)
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
N,N,3-TRIMETHYLBENZENAMINE
000121-72-2
8,488
N,N,3-trimethylaniline
CC1=CC(=CC=C1)N(C)C
InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3
CWOMTHDOJCARBY-UHFFFAOYSA-N
C9H13N
135.21
135.104799
2.8
3.2
98
0
0
1
1
10
null
null
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
1,3-DIISOCYANATOBENZENE
000123-61-5
31,262
1,3-diisocyanatobenzene
C1=CC(=CC(=C1)N=C=O)N=C=O
InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
VGHSXKTVMPXHNG-UHFFFAOYSA-N
C8H4N2O2
160.13
160.027277
3.5
58.9
215
0
0
4
2
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
1
CAPSAICIN
000404-86-4
1,548,943
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
YKPUWZUDDOIDPM-SOFGYWHQSA-N
C18H27NO3
305.4
305.199094
3.6
58.6
341
0
2
3
9
22
113 °C (235 °F) - closed cup
210-220
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BENZENE, 1-BROMO-2-NITRO-
000577-19-5
11,341
1-bromo-2-nitrobenzene
C1=CC=C(C(=C1)[N+](=O)[O-])Br
InChI=1S/C6H4BrNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
ORPVVAKYSXQCJI-UHFFFAOYSA-N
C6H4BrNO2
202.01
200.94254
2.5
45.8
134
0
0
2
0
10
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
1,4-BENZENEDIACETONITRILE
000622-75-3
69,327
2-[4-(cyanomethyl)phenyl]acetonitrile
C1=CC(=CC=C1CC#N)CC#N
InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2
FUQCKESKNZBNOG-UHFFFAOYSA-N
C10H8N2
156.18
156.068748
1.2
47.6
193
0
0
2
2
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PHENYLPROPIONITRILE
001823-91-2
15,761
2-phenylpropanenitrile
CC(C#N)C1=CC=CC=C1
InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
NVAOLENBKNECGF-UHFFFAOYSA-N
C9H9N
131.17
131.073499
2.1
23.8
136
0
0
1
1
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CINNAMONITRILE
001885-38-7
1,550,846
(E)-3-phenylprop-2-enenitrile
C1=CC=C(C=C1)/C=C/C#N
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
ZWKNLRXFUTWSOY-QPJJXVBHSA-N
C9H7N
129.16
129.057849
2
23.8
155
0
0
1
1
10
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
3-(P-CHLOROPHENYL)-DL-ALANINE
007424-00-2
4,652
2-amino-3-(4-chlorophenyl)propanoic acid
C1=CC(=CC=C1CC(C(=O)O)N)Cl
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
NIGWMJHCCYYCSF-UHFFFAOYSA-N
C9H10ClNO2
199.63
199.040006
-0.5
63.3
178
0
2
3
3
13
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
BENZENE-1,4-DIAMMONIUM SULPHATE
016245-77-5
27,769
benzene-1,4-diamine;sulfuric acid
C1=CC(=CC=C1N)N.OS(=O)(=O)O
InChI=1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)
UFPKLWVNKAMAPE-UHFFFAOYSA-N
C6H10N2O4S
206.22
206.036128
null
135
136
0
4
6
0
13
null
null
1
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
1,3-BENZENEDICARBOXYLIC ACID, 5-BROMO-, DIMETHYL ESTER
051760-21-5
103,954
dimethyl 5-bromobenzene-1,3-dicarboxylate
COC(=O)C1=CC(=CC(=C1)Br)C(=O)OC
InChI=1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
QUJINGKSNJNXEB-UHFFFAOYSA-N
C10H9BrO4
273.08
271.96842
2.3
52.6
230
0
0
4
4
15
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(Dibromomethyl)benzene
000618-31-5
69,249
dibromomethylbenzene
C1=CC=C(C=C1)C(Br)Br
InChI=1S/C7H6Br2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
VCJZTATVUDMNLU-UHFFFAOYSA-N
C7H6Br2
249.93
249.88158
3.4
0
75
0
0
0
1
9
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1,3-PHENYLENEDIACETONITRILE
000626-22-2
69,375
2-[3-(cyanomethyl)phenyl]acetonitrile
C1=CC(=CC(=C1)CC#N)CC#N
InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2
GRPFZJNUYXIVSL-UHFFFAOYSA-N
C10H8N2
156.18
156.068748
1.3
47.6
203
0
0
2
2
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BROMOTEREPHTHALIC ACID
000586-35-6
68,513
2-bromoterephthalic acid
C1=CC(=C(C=C1C(=O)O)Br)C(=O)O
InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
QPBGNSFASPVGTP-UHFFFAOYSA-N
C8H5BrO4
245.03
243.93712
2.6
74.6
228
0
2
4
2
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIHYDROCAPSAICIN
019408-84-5
107,982
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
XJQPQKLURWNAAH-UHFFFAOYSA-N
C18H29NO3
307.4
307.214744
4.4
58.6
307
0
2
3
10
22
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-AMINO-6-CHLOROBENZONITRILE
006575-11-7
81,056
2-amino-6-chlorobenzonitrile
C1=CC(=C(C(=C1)Cl)C#N)N
InChI=1S/C7H5ClN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
MEJVTQKBWPYBFG-UHFFFAOYSA-N
C7H5ClN2
152.58
152.014126
2
49.8
160
0
1
2
0
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
COPPER BENZENE-1,3,5-TRICARBOXYLATE
051937-85-0
146,014,515
copper 5-carboxybenzene-1,3-dicarboxylate
C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)O.[Cu+2]
InChI=1S/C9H6O6.Cu/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);/q;+2/p-2
IOBSZFIEBJGCFR-UHFFFAOYSA-L
C9H4CuO6
271.67
270.930385
null
118
264
0
1
6
1
16
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BENZAMIDE OXIME
000613-92-3
7,259,353
N'-hydroxybenzenecarboximidamide
C1=CC=C(C=C1)/C(=N/O)/N
InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
MXOQNVMDKHLYCZ-UHFFFAOYSA-N
C7H8N2O
136.15
136.063663
1.1
58.6
128
0
2
2
1
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-CHLORO-2-NITROTOLUENE
005367-26-0
79,328
1-chloro-3-methyl-2-nitrobenzene
CC1=C(C(=CC=C1)Cl)[N+](=O)[O-]
InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
JLDKNVUJLUGIBQ-UHFFFAOYSA-N
C7H6ClNO2
171.58
171.008706
2.7
45.8
157
0
0
2
0
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
4-ISOPROPOXYANILINE
007664-66-6
82,112
4-propan-2-yloxyaniline
CC(C)OC1=CC=C(C=C1)N
InChI=1S/C9H13NO/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3
MLNFMFAMNBGAQT-UHFFFAOYSA-N
C9H13NO
151.21
151.099714
2.3
35.3
106
0
1
2
2
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,5-DIFLUORO-4-HYDROXY-BENZONITRILE
002967-54-6
10,749,406
3,5-difluoro-4-hydroxybenzonitrile
C1=C(C=C(C(=C1F)O)F)C#N
InChI=1S/C7H3F2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
XZNZJDPPWWFJAL-UHFFFAOYSA-N
C7H3F2NO
155.1
155.01827
1.5
44
176
0
1
4
0
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-AMINO-3-FLUOROBENZONITRILE
115661-37-5
2,783,392
2-amino-3-fluorobenzonitrile
C1=CC(=C(C(=C1)F)N)C#N
InChI=1S/C7H5FN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
UNISSOLHERSZOW-UHFFFAOYSA-N
C7H5FN2
136.13
136.043676
1.6
49.8
160
0
1
3
0
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,4,5-TRICHLOROANILINE
000634-91-3
12,469
3,4,5-trichloroaniline
C1=C(C=C(C(=C1Cl)Cl)Cl)N
InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
XOGYQVITULCUGU-UHFFFAOYSA-N
C6H4Cl3N
196.5
194.940932
3.3
26
108
0
1
1
0
10
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
2-AMINO-3,5-DIBROMOBENZONITRILE
068385-95-5
2,734,082
2-amino-3,5-dibromobenzonitrile
C1=C(C=C(C(=C1C#N)N)Br)Br
InChI=1S/C7H4Br2N2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2H,11H2
WLZCMGXAEXFAQA-UHFFFAOYSA-N
C7H4Br2N2
275.93
275.87207
2.9
49.8
186
0
1
2
0
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ALPHA-NITROTOLUENE
000622-42-4
69,321
nitromethylbenzene
C1=CC=C(C=C1)C[N+](=O)[O-]
InChI=1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
VLZLOWPYUQHHCG-UHFFFAOYSA-N
C7H7NO2
137.14
137.047679
1.8
45.8
113
0
0
2
1
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4,5-DIBROMO-1,2-PHENYLENEDIAMINE
049764-63-8
12,196,944
4,5-dibromobenzene-1,2-diamine
C1=C(C(=CC(=C1Br)Br)N)N
InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
TTXGKCVKGXHPRI-UHFFFAOYSA-N
C6H6Br2N2
265.93
265.88772
1.9
52
106
0
2
2
0
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
1,2-DIAMINO-4-BROMOBENZENE
001575-37-7
323,593
4-bromobenzene-1,2-diamine
C1=CC(=C(C=C1Br)N)N
InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2
WIHHVKUARKTSBU-UHFFFAOYSA-N
C6H7BrN2
187.04
185.97926
1.3
52
97
0
2
2
0
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
METHYL 4-AMINO-3-BROMOBENZOATE
106896-49-5
1,515,280
methyl 4-amino-3-bromobenzoate
COC(=O)C1=CC(=C(C=C1)N)Br
InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
AIUWAOALZYWQBX-UHFFFAOYSA-N
C8H8BrNO2
230.06
228.97384
2.8
52.3
174
0
1
3
2
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
PHENYLSULPHONYLACETONITRILE
007605-28-9
82,077
2-(benzenesulfonyl)acetonitrile
C1=CC=C(C=C1)S(=O)(=O)CC#N
InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2
ZFCFFNGBCVAUDE-UHFFFAOYSA-N
C8H7NO2S
181.21
181.01975
0.9
66.3
274
0
0
3
2
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-BROMO-2-HYDROXYBENZONITRILE
288067-35-6
12,966,961
4-bromo-2-hydroxybenzonitrile
C1=CC(=C(C=C1Br)O)C#N
InChI=1S/C7H4BrNO/c8-6-2-1-5(4-9)7(10)3-6/h1-3,10H
PAHSHGVACWNGEY-UHFFFAOYSA-N
C7H4BrNO
198.02
196.94763
2.5
44
162
0
1
2
0
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIBUTYL(PHENYLETHYNYL)TIN
003757-88-8
630,640
tributyl(2-phenylethynyl)stannane
CCCC[Sn](CCCC)(CCCC)C#CC1=CC=CC=C1
InChI=1S/C8H5.3C4H9.Sn/c1-2-8-6-4-3-5-7-8;3*1-3-4-2;/h3-7H;3*1,3-4H2,2H3;
PYMPTRMDPJYTDF-UHFFFAOYSA-N
C20H32Sn
391.2
392.152604
null
0
291
0
0
0
11
21
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
0
PHENYL SELENOCYANATE
002179-79-5
555,340
phenyl selenocyanate
C1=CC=C(C=C1)[Se]C#N
InChI=1S/C7H5NSe/c8-6-9-7-4-2-1-3-5-7/h1-5H
NODWRXQVQYOJGN-UHFFFAOYSA-N
C7H5NSe
182.09
182.95872
null
23.8
118
0
0
1
1
9
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
2-(4-CHLOROPHENYLSULFONYL)ACETONITRILE
001851-09-8
735,829
2-(4-chlorophenyl)sulfonylacetonitrile
C1=CC(=CC=C1S(=O)(=O)CC#N)Cl
InChI=1S/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
HAQGVGPNKGGSMK-UHFFFAOYSA-N
C8H6ClNO2S
215.66
214.980777
1.6
66.3
303
0
0
3
2
13
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-(METHYLTHIO)ANILINE
002987-53-3
76,337
2-methylsulfanylaniline
CSC1=CC=CC=C1N
InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
WBRPQQSADOCKCH-UHFFFAOYSA-N
C7H9NS
139.22
139.045571
1.8
51.3
85
0
1
2
1
9
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4,5-DIAMINOPHTHALONITRILE
129365-93-1
676,368
4,5-diaminobenzene-1,2-dicarbonitrile
C1=C(C(=CC(=C1N)N)C#N)C#N
InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2
PCKAZQYWUDIFQM-UHFFFAOYSA-N
C8H6N4
158.16
158.059246
0
99.6
227
0
2
4
0
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,4,5-TRIFLUOROBENZALDEHYDE
132123-54-7
2,776,954
3,4,5-trifluorobenzaldehyde
C1=C(C=C(C(=C1F)F)F)C=O
InChI=1S/C7H3F3O/c8-5-1-4(3-11)2-6(9)7(5)10/h1-3H
NLAVHUUABUFSIG-UHFFFAOYSA-N
C7H3F3O
160.09
160.013599
1.8
17.1
139
0
0
4
1
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BENZOIC ACID, 4-AMINO-, 2-(DIETHYLAMINO)ETHYL ESTER, MONOHYDROCHLORIDE
000051-05-8
5,795
2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl
InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
HCBIBCJNVBAKAB-UHFFFAOYSA-N
C13H21ClN2O2
272.77
272.129156
null
55.6
221
0
2
4
7
18
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
1
0
0
0
1
0
1
Hydrazine, phenethyl-
000051-71-8
3,675
2-phenylethylhydrazine
C1=CC=C(C=C1)CCNN
InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
RMUCZJUITONUFY-UHFFFAOYSA-N
C8H12N2
136.19
136.100048
1.2
38.1
77
0
2
2
3
10
null
BP: 74 °C at 0.1 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3-ISOPROPYLPHENOL N-METHYLCARBAMATE
000064-00-6
6,143
(3-propan-2-ylphenyl) N-methylcarbamate
CC(C)C1=CC(=CC=C1)OC(=O)NC
InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
GYKXQTKSWLAUIT-UHFFFAOYSA-N
C11H15NO2
193.24
193.110279
2.6
38.3
192
0
1
2
3
14
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BENZENE, 1,4-BIS(TRICHLOROMETHYL)-
000068-36-0
6,233
1,4-bis(trichloromethyl)benzene
C1=CC(=CC=C1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
OTEKOJQFKOIXMU-UHFFFAOYSA-N
C8H4Cl6
312.8
311.841466
4.6
0
161
0
0
0
0
14
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2,4,5-TRICHLORONITROBENZENE
000089-69-0
6,983
1,2,4-trichloro-5-nitrobenzene
C1=C(C(=CC(=C1Cl)Cl)Cl)[N+](=O)[O-]
InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
IBRBMZRLVYKVRF-UHFFFAOYSA-N
C6H2Cl3NO2
226.4
224.915111
3.5
45.8
184
0
0
2
0
12
greater than 230 °F (NTP, 1992)
550 °F at 760 mmHg (NTP, 1992)
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
BENZENAMINE, N,N-DIETHYL-3-METHYL-
000091-67-8
66,679
N,N-diethyl-3-methylaniline
CCN(CC)C1=CC=CC(=C1)C
InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
CIPVVROJHKLHJI-UHFFFAOYSA-N
C11H17N
163.26
163.1361
3.5
3.2
118
0
0
1
3
12
null
null
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
2-[ETHYL(3-METHYLPHENYL)AMINO]ETHANOL
000091-88-3
7,067
2-(N-ethyl-3-methylanilino)ethanol
CCN(CCO)C1=CC=CC(=C1)C
InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3
KRNUKKZDGDAWBF-UHFFFAOYSA-N
C11H17NO
179.26
179.131014
2.5
23.5
138
0
1
2
4
13
null
null
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
BENZENAMINE, N-(2-CHLOROETHYL)-N-ETHYL-
000092-49-9
7,093
N-(2-chloroethyl)-N-ethylaniline
CCN(CCCl)C1=CC=CC=C1
InChI=1S/C10H14ClN/c1-2-12(9-8-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
DBDNQNARCHWMSP-UHFFFAOYSA-N
C10H14ClN
183.68
183.081477
3.4
3.2
110
0
0
1
4
12
null
251-253 °C
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BENZENE, 1,3-DIMETHYL-5-NITRO-
000099-12-7
7,426
1,3-dimethyl-5-nitrobenzene
CC1=CC(=CC(=C1)[N+](=O)[O-])C
InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
BYFNZOKBMZKTSC-UHFFFAOYSA-N
C8H9NO2
151.16
151.063329
2.5
45.8
143
0
0
2
0
11
null
484 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
ANILINE AND CHLORO, BROMO-, AND NITRO-ANILINES
000099-29-6
66,832
2-bromo-6-chloro-4-nitroaniline
C1=C(C=C(C(=C1Cl)N)Br)[N+](=O)[O-]
InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
GLUCALKKMFBJEB-UHFFFAOYSA-N
C6H4BrClN2O2
251.46
249.91447
2.4
71.8
187
0
1
3
0
12
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
HYDROXYPHENYLMERCURY
000100-57-2
7,512
phenylmercury;hydrate
C1=CC=C(C=C1)[Hg].O
InChI=1S/C6H5.Hg.H2O/c1-2-4-6-5-3-1;;/h1-5H;;1H2
MSYUMXXVCSLXMR-UHFFFAOYSA-N
C6H7HgO
295.71
297.020333
null
1
50
0
1
1
1
8
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
1
0
3,4-Dichlorophenyl isocyanate
000102-36-3
7,607
1,2-dichloro-4-isocyanatobenzene
C1=CC(=C(C=C1N=C=O)Cl)Cl
InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
MFUVCHZWGSJKEQ-UHFFFAOYSA-N
C7H3Cl2NO
188.01
186.959169
4.2
29.4
179
0
0
2
1
11
null
244 °F at 18 mmHg (EPA, 1998)
0
0
1
1
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
BENZENEACETONITRILE, 4-METHOXY-
000104-47-2
66,031
2-(4-methoxyphenyl)acetonitrile
COC1=CC=C(C=C1)CC#N
InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
PACGLQCRGWFBJH-UHFFFAOYSA-N
C9H9NO
147.17
147.068414
1.6
33
150
0
0
2
2
11
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
BENZENETHIOL, 4-BROMO-
000106-53-6
66,049
4-bromobenzenethiol
C1=CC(=CC=C1S)Br
InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
FTBCOQFMQSTCQQ-UHFFFAOYSA-N
C6H5BrS
189.07
187.92953
3.2
1
66
0
1
1
0
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHOSPHOROTHIOIC ACID, O-[4-(AMINOSULFONYL)PHENYL] O,O-DIMETHYL ESTER
000115-93-5
8,293
4-dimethoxyphosphinothioyloxybenzenesulfonamide
COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N
InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)
BSBSDQUZDZXGFN-UHFFFAOYSA-N
C8H12NO5PS2
297.3
296.989452
1.6
128
377
0
1
7
5
17
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ARSONIC ACID, (4-HYDROXY-3-NITROPHENYL)-
000121-19-7
5,104
(4-hydroxy-3-nitrophenyl)arsonic acid
C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O
InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
XMVJITFPVVRMHC-UHFFFAOYSA-N
C6H6AsNO6
263.04
262.941106
null
124
270
0
3
6
1
14
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
PHENTERMINE
000122-09-8
4,771
2-methyl-1-phenylpropan-2-amine
CC(C)(CC1=CC=CC=C1)N
InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
DHHVAGZRUROJKS-UHFFFAOYSA-N
C10H15N
149.23
149.12045
1.9
26
112
0
1
1
2
11
null
205 °C at 750 mm Hg; 100 deg at 21 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BUTANAMIDE, N-(4-ETHOXYPHENYL)-3-OXO-
000122-82-7
61,053
N-(4-ethoxyphenyl)-3-oxobutanamide
CCOC1=CC=C(C=C1)NC(=O)CC(=O)C
InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
WWROGCAUSKGAMX-UHFFFAOYSA-N
C12H15NO3
221.25
221.105193
2
55.4
245
0
1
3
5
16
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CHLORPHENTERMINE HYDROCHLORIDE (LUCOFEN, PRE-SATE,APSEDON)
000151-06-4
65,477
1-(4-chlorophenyl)-2-methylpropan-2-amine;hydrochloride
CC(C)(CC1=CC=C(C=C1)Cl)N.Cl
InChI=1S/C10H14ClN.ClH/c1-10(2,12)7-8-3-5-9(11)6-4-8;/h3-6H,7,12H2,1-2H3;1H
WEJDYJKJPUPMLH-UHFFFAOYSA-N
C10H15Cl2N
220.14
219.058155
null
26
137
0
2
1
2
13
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
Hydrazine, phenethyl-, sulfate (1:1)
000156-51-4
61,100
2-phenylethylhydrazine;sulfuric acid
C1=CC=C(C=C1)CCNN.OS(=O)(=O)O
InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)
RXBKMJIPNDOHFR-UHFFFAOYSA-N
C8H14N2O4S
234.28
234.067428
null
121
159
0
4
6
3
15
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Benzylamine, N-methyl-N-2-propynyl-, hydrochloride
000306-07-0
9,373
N-benzyl-N-methylprop-2-yn-1-amine;hydrochloride
CN(CC#C)CC1=CC=CC=C1.Cl
InChI=1S/C11H13N.ClH/c1-3-9-12(2)10-11-7-5-4-6-8-11;/h1,4-8H,9-10H2,2H3;1H
BCXCABRDBBWWGY-UHFFFAOYSA-N
C11H14ClN
195.69
195.081477
null
3.2
159
0
1
1
3
13
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,2-BENZENEDIOL, 4-[1-HYDROXY-2-(METHYLAMINO)ETHYL]-, HYDROCHLORIDE, (.+-.)-
000329-63-5
5,924
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride
CNCC(C1=CC(=C(C=C1)O)O)O.Cl
InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H
ATADHKWKHYVBTJ-UHFFFAOYSA-N
C9H14ClNO3
219.66
219.066221
null
72.7
154
0
5
4
3
14
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BENZENAMINE, 3-CHLORO-4-FLUORO-
000367-21-5
9,708
3-chloro-4-fluoroaniline
C1=CC(=C(C=C1N)Cl)F
InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
YSEMCVGMNUUNRK-UHFFFAOYSA-N
C6H5ClFN
145.56
145.009455
2.1
26
99
0
1
2
0
9
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
1,3-BENZENEDIAMINE, SULFATE (1:1)
000541-70-8
10,942
benzene-1,3-diamine;sulfuric acid
C1=CC(=CC(=C1)N)N.OS(=O)(=O)O
InChI=1S/C6H8N2.H2O4S/c7-5-2-1-3-6(8)4-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)
LDXYDHGRKFMULJ-UHFFFAOYSA-N
C6H10N2O4S
206.22
206.036128
null
135
146
0
4
6
0
13
null
null
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
ACETAMIDE, N-METHYL-N-PHENYL-
000579-10-2
11,364
N-methyl-N-phenylacetamide
CC(=O)N(C)C1=CC=CC=C1
InChI=1S/C9H11NO/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3
LMTGCJANOQOGPI-UHFFFAOYSA-N
C9H11NO
149.19
149.084064
1.1
20.3
138
0
0
1
1
11
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-BUTENOIC ACID, 4-OXO-4-PHENYL-
000583-06-2
676,116
(E)-4-oxo-4-phenylbut-2-enoic acid
C1=CC=C(C=C1)C(=O)/C=C/C(=O)O
InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+
PLPDHGOODMBBGN-VOTSOKGWSA-N
C10H8O3
176.17
176.047344
1.5
54.4
224
0
1
3
3
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1