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
O-BROMOFLUOROBENZENE
001072-85-1
61,259
1-bromo-2-fluorobenzene
C1=CC=C(C(=C1)F)Br
InChI=1S/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H
IPWBFGUBXWMIPR-UHFFFAOYSA-N
C6H4BrF
175
173.94804
2.7
0
74
0
0
1
0
8
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
P-XYLENE-D10
041051-88-1
566,957
1,2,4,5-tetradeuterio-3,6-bis(trideuteriomethyl)benzene
[2H]C1=C(C(=C(C(=C1C([2H])([2H])[2H])[2H])[2H])C([2H])([2H])[2H])[2H]
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1D3,2D3,3D,4D,5D,6D
URLKBWYHVLBVBO-ZGYYUIRESA-N
C8H10
116.23
116.141018
3.2
0
48
0
0
0
0
8
null
null
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1,2,4-TRIMETHYLBENZENE
000095-63-6
7,247
1,2,4-trimethylbenzene
CC1=CC(=C(C=C1)C)C
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
GWHJZXXIDMPWGX-UHFFFAOYSA-N
C9H12
120.19
120.0939
3
0
86
0
0
0
0
9
111 °F (USCG, 1999)
334.4 °F at 760 mmHg (USCG, 1999)
0
0
1
0
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
ISOBUTYLBENZENE
000538-93-2
10,870
2-methylpropylbenzene
CC(C)CC1=CC=CC=C1
InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
KXUHSQYYJYAXGZ-UHFFFAOYSA-N
C10H14
134.22
134.10955
3.9
0
78
0
0
0
2
10
null
null
1
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
M-AMINOPHENYLACETYLENE
054060-30-9
104,682
3-ethynylaniline
C#CC1=CC(=CC=C1)N
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
NNKQLUVBPJEUOR-UHFFFAOYSA-N
C8H7N
117.15
117.057849
1.3
26
131
0
1
1
1
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
002285-12-3
16,794
1-isocyanato-2-(trifluoromethyl)benzene
C1=CC=C(C(=C1)C(F)(F)F)N=C=O
InChI=1S/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
GZWGTVZRRFPVAS-UHFFFAOYSA-N
C8H4F3NO
187.12
187.024498
3.6
29.4
220
0
0
5
1
13
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
PHENYLTRIMETHOXYSILANE
002996-92-1
18,137
trimethoxy(phenyl)silane
CO[Si](C1=CC=CC=C1)(OC)OC
InChI=1S/C9H14O3Si/c1-10-13(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3
ZNOCGWVLWPVKAO-UHFFFAOYSA-N
C9H14O3Si
198.29
198.071221
null
27.7
134
0
0
3
4
13
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
1
1
1,3-BIS(TRIFLUOROMETHYL)BENZENE
000402-31-3
223,106
1,3-bis(trifluoromethyl)benzene
C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
SJBBXFLOLUTGCW-UHFFFAOYSA-N
C8H4F6
214.11
214.021719
3.8
0
171
0
0
6
0
14
null
null
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
BROMOBENZENE-D5
004165-57-5
2,723,968
1-bromo-2,3,4,5,6-pentadeuteriobenzene
[2H]C1=C(C(=C(C(=C1[2H])[2H])Br)[2H])[2H]
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
QARVLSVVCXYDNA-RALIUCGRSA-N
C6H5Br
162.04
160.98885
3
0
46
0
0
0
0
7
null
null
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
BENZYL METHYL ETHER
000538-86-3
10,869
methoxymethylbenzene
COCC1=CC=CC=C1
InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
GQKZBCPTCWJTAS-UHFFFAOYSA-N
C8H10O
122.16
122.073165
1.9
9.2
65
0
0
1
2
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
STYRENE-D8
019361-62-7
88,025
1,2,3,4,5-pentadeuterio-6-(1,2,2-trideuterioethenyl)benzene
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=C([2H])[2H])[2H])[2H])[2H]
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i1D2,2D,3D,4D,5D,6D,7D
PPBRXRYQALVLMV-GDALLCCDSA-N
C8H8
112.2
112.112814
2.9
0
68
0
0
0
1
8
null
null
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
CHLOROBENZENE-D5
003114-55-4
575,975
1-chloro-2,3,4,5,6-pentadeuteriobenzene
[2H]C1=C(C(=C(C(=C1[2H])[2H])Cl)[2H])[2H]
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
MVPPADPHJFYWMZ-RALIUCGRSA-N
C6H5Cl
117.59
117.039362
2.9
0
46
0
0
0
0
7
null
null
0
0
1
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
1-METHYL-2-(1,1,2,2,-TETRAFLUOROETHOXY)BENZENE
042145-66-4
2,776,650
1-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzene
CC1=CC=CC=C1OC(C(F)F)(F)F
InChI=1S/C9H8F4O/c1-6-4-2-3-5-7(6)14-9(12,13)8(10)11/h2-5,8H,1H3
OHXFFMAUQJFAAF-UHFFFAOYSA-N
C9H8F4O
208.15
208.051128
4.4
9.2
184
0
0
5
3
14
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
PENTAFLUOROBENZONITRILE
000773-82-0
69,882
2,3,4,5,6-pentafluorobenzonitrile
C(#N)C1=C(C(=C(C(=C1F)F)F)F)F
InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
YXWJGZQOGXGSSC-UHFFFAOYSA-N
C7F5N
193.07
192.99509
2.1
23.8
220
0
0
6
0
13
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2,2,2-TRIFLUOROACETOPHENONE
000434-45-7
9,905
2,2,2-trifluoro-1-phenylethanone
C1=CC=C(C=C1)C(=O)C(F)(F)F
InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
KZJRKRQSDZGHEC-UHFFFAOYSA-N
C8H5F3O
174.12
174.029249
2.1
17.1
168
0
0
4
1
12
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
4-FLUOROANISOLE
000459-60-9
9,987
1-fluoro-4-methoxybenzene
COC1=CC=C(C=C1)F
InChI=1S/C7H7FO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
VIPWUFMFHBIKQI-UHFFFAOYSA-N
C7H7FO
126.13
126.048093
2.3
9.2
77
0
0
2
1
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3-FLUOROBENZALDEHYDE
000456-48-4
68,009
3-fluorobenzaldehyde
C1=CC(=CC(=C1)F)C=O
InChI=1S/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H
PIKNVEVCWAAOMJ-UHFFFAOYSA-N
C7H5FO
124.11
124.032443
1.8
17.1
103
0
0
2
1
9
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
PHENYLTRIETHOXYSILANE
000780-69-8
13,075
triethoxy(phenyl)silane
CCO[Si](C1=CC=CC=C1)(OCC)OCC
InChI=1S/C12H20O3Si/c1-4-13-16(14-5-2,15-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
JCVQKRGIASEUKR-UHFFFAOYSA-N
C12H20O3Si
240.37
240.118171
null
27.7
164
0
0
3
7
16
null
null
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
1
0
4'-TERT-BUTYLACETOPHENONE
000943-27-1
13,669
1-(4-tert-butylphenyl)ethanone
CC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
UYFJYGWNYQCHOB-UHFFFAOYSA-N
C12H16O
176.25
176.120115
3.4
17.1
180
0
0
1
2
13
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1,1,1,3,3,3-HEXAFLUORO-2-PHENYL-2-PROPANOL
000718-64-9
69,748
1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol
C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O
InChI=1S/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H
IZPIZCAYJQCTNG-UHFFFAOYSA-N
C9H6F6O
244.13
244.032284
3.4
20.2
223
0
1
7
1
16
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-BROMO-3-(TRIFLUOROMETHYL)BENZENE
000401-78-5
9,817
1-bromo-3-(trifluoromethyl)benzene
C1=CC(=CC(=C1)Br)C(F)(F)F
InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
NNMBNYHMJRJUBC-UHFFFAOYSA-N
C7H4BrF3
225.01
223.94485
4
0
132
0
0
3
0
11
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
N-BENZYLOXYCARBONYL-L-LEUCINE
002018-66-8
74,840
(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1
USPFMEKVPDBMCG-LBPRGKRZSA-N
C14H19NO4
265.3
265.131408
2.8
75.6
298
0
2
4
7
19
null
null
0
0
0
0
0
1
0
1
1
0
0
0
0
1
0
0
1
0
0
1
ALPHA,ALPHA,ALPHA-TRIFLUORO-P-XYLENE
006140-17-6
80,230
1-methyl-4-(trifluoromethyl)benzene
CC1=CC=C(C=C1)C(F)(F)F
InChI=1S/C8H7F3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3
LRLRAYMYEXQKID-UHFFFAOYSA-N
C8H7F3
160.14
160.049985
3.3
0
120
0
0
3
0
11
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
M-XYLENE-D6
029636-65-5
71,308,906
1,3-bis(trideuteriomethyl)benzene
[2H]C([2H])([2H])C1=CC(=CC=C1)C([2H])([2H])[2H]
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3/i1D3,2D3
IVSZLXZYQVIEFR-WFGJKAKNSA-N
C8H10
112.2
112.115911
3.2
0
58
0
0
0
0
8
null
null
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
O-XYLENE-D6
025319-54-4
16,213,276
1,2-bis(trideuteriomethyl)benzene
[2H]C([2H])([2H])C1=CC=CC=C1C([2H])([2H])[2H]
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3/i1D3,2D3
CTQNGGLPUBDAKN-WFGJKAKNSA-N
C8H10
112.2
112.115911
3.1
0
56
0
0
0
0
8
null
null
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
2-ETHYNYLTOLUENE
000766-47-2
136,598
1-ethynyl-2-methylbenzene
CC1=CC=CC=C1C#C
InChI=1S/C9H8/c1-3-9-7-5-4-6-8(9)2/h1,4-7H,2H3
MYBSUWNEMXUTAX-UHFFFAOYSA-N
C9H8
116.16
116.0626
2.5
0
126
0
0
0
1
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2,3-DIFLUOROBENZALDEHYDE
002646-91-5
137,664
2,3-difluorobenzaldehyde
C1=CC(=C(C(=C1)F)F)C=O
InChI=1S/C7H4F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
WDBAXYQUOZDFOJ-UHFFFAOYSA-N
C7H4F2O
142.1
142.023021
1.6
17.1
127
0
0
3
1
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-FLUOROANISOLE
000321-28-8
67,576
1-fluoro-2-methoxybenzene
COC1=CC=CC=C1F
InChI=1S/C7H7FO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
JIXDOBAQOWOUPA-UHFFFAOYSA-N
C7H7FO
126.13
126.048093
2.1
9.2
85
0
0
2
1
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2,4-DIFLUOROBENZALDEHYDE
001550-35-2
73,770
2,4-difluorobenzaldehyde
C1=CC(=C(C=C1F)F)C=O
InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
WCGPCBACLBHDCI-UHFFFAOYSA-N
C7H4F2O
142.1
142.023021
1.8
17.1
127
0
0
3
1
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-CHLORO-5-FLUOROTOLUENE
033406-96-1
118,475
1-chloro-4-fluoro-2-methylbenzene
CC1=C(C=CC(=C1)F)Cl
InChI=1S/C7H6ClF/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
NIOGDCDTKPQEAT-UHFFFAOYSA-N
C7H6ClF
144.57
144.014206
3.6
0
94
0
0
1
0
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-BROMO-2,3,5,6-TETRAFLUOROBENZENE
001559-88-2
73,794
3-bromo-1,2,4,5-tetrafluorobenzene
C1=C(C(=C(C(=C1F)F)Br)F)F
InChI=1S/C6HBrF4/c7-4-5(10)2(8)1-3(9)6(4)11/h1H
YHAFCGSUIAFUCX-UHFFFAOYSA-N
C6HBrF4
228.97
227.91978
3.1
0
129
0
0
4
0
11
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, 1-CHLORO-2-(TRIFLUOROMETHYL)-
000088-16-4
6,921
1-chloro-2-(trifluoromethyl)benzene
C1=CC=C(C(=C1)C(F)(F)F)Cl
InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
DGRVQOKCSKDWIH-UHFFFAOYSA-N
C7H4ClF3
180.55
179.995362
3.5
0
132
0
0
3
0
11
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, 1-CHLORO-3-(TRIFLUOROMETHYL)-
000098-15-7
7,374
1-chloro-3-(trifluoromethyl)benzene
C1=CC(=CC(=C1)Cl)C(F)(F)F
InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
YTCGOUNVIAWCMG-UHFFFAOYSA-N
C7H4ClF3
180.55
179.995362
3.9
0
132
0
0
3
0
11
117 °F (NFPA, 2010)
null
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, 1-METHOXY-3-METHYL-
000100-84-5
7,530
1-methoxy-3-methylbenzene
CC1=CC(=CC=C1)OC
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
OSIGJGFTADMDOB-UHFFFAOYSA-N
C8H10O
122.16
122.073165
2.7
9.2
80
0
0
1
1
9
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
BENZENEACETONITRILE, 2-FLUORO-
000326-62-5
67,592
2-(2-fluorophenyl)acetonitrile
C1=CC=C(C(=C1)CC#N)F
InChI=1S/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
DAVJMKMVLKOQQC-UHFFFAOYSA-N
C8H6FN
135.14
135.048427
1.9
23.8
147
0
0
2
1
10
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, 1-CHLORO-2-FLUORO-
000348-51-6
9,583
1-chloro-2-fluorobenzene
C1=CC=C(C(=C1)F)Cl
InChI=1S/C6H4ClF/c7-5-3-1-2-4-6(5)8/h1-4H
ZCJAYDKWZAWMPR-UHFFFAOYSA-N
C6H4ClF
130.55
129.998556
2.7
0
74
0
0
1
0
8
null
null
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, PENTAFLUOROMETHOXY-
000389-40-2
67,849
1,2,3,4,5-pentafluoro-6-methoxybenzene
COC1=C(C(=C(C(=C1F)F)F)F)F
InChI=1S/C7H3F5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
ZRQUIRABLIQJRI-UHFFFAOYSA-N
C7H3F5O
198.09
198.010406
2.4
9.2
162
0
0
6
1
13
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
BENZENE, 1-BROMO-2-(TRIFLUOROMETHYL)-
000392-83-6
9,806
1-bromo-2-(trifluoromethyl)benzene
C1=CC=C(C(=C1)C(F)(F)F)Br
InChI=1S/C7H4BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
RWXUNIMBRXGNEP-UHFFFAOYSA-N
C7H4BrF3
225.01
223.94485
3.6
0
132
0
0
3
0
11
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, 1-CHLORO-3-FLUORO-2-METHYL-
000443-83-4
9,933
1-chloro-3-fluoro-2-methylbenzene
CC1=C(C=CC=C1Cl)F
InChI=1S/C7H6ClF/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
FNPVYRJTBXHIPB-UHFFFAOYSA-N
C7H6ClF
144.57
144.014206
3.8
0
94
0
0
1
0
9
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, (TRIFLUOROETHENYL)-
000447-14-3
67,971
1,2,2-trifluoroethenylbenzene
C1=CC=C(C=C1)C(=C(F)F)F
InChI=1S/C8H5F3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H
SUTQSIHGGHVXFK-UHFFFAOYSA-N
C8H5F3
158.12
158.034335
2.7
0
153
0
0
3
1
11
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, TRIFLUORO-, PHENYL ESTER
000500-73-2
68,143
phenyl 2,2,2-trifluoroacetate
C1=CC=C(C=C1)OC(=O)C(F)(F)F
InChI=1S/C8H5F3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H
DVCMYAIUSOSIQP-UHFFFAOYSA-N
C8H5F3O2
190.12
190.024164
2.6
26.3
182
0
0
5
2
13
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, 1-ETHENYL-2-METHOXY-
000612-15-7
61,153
1-ethenyl-2-methoxybenzene
COC1=CC=CC=C1C=C
InChI=1S/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3
SFBTTWXNCQVIEC-UHFFFAOYSA-N
C9H10O
134.17
134.073165
2.6
9.2
109
0
0
1
2
10
null
197.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
SILANE, METHYLPHENYL-
000766-08-5
69,836
methyl(phenyl)silane
C[SiH2]C1=CC=CC=C1
InChI=1S/C7H10Si/c1-8-7-5-3-2-4-6-7/h2-6H,8H2,1H3
QRLBICHXRCOJDU-UHFFFAOYSA-N
C7H10Si
122.24
122.055177
null
0
55
0
0
0
1
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
SILANE, TRIMETHYL(PHENYLMETHYL)-
000770-09-2
69,862
benzyl(trimethyl)silane
C[Si](C)(C)CC1=CC=CC=C1
InChI=1S/C10H16Si/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
MRIWRLGWLMRJIW-UHFFFAOYSA-N
C10H16Si
164.32
164.102127
null
0
107
0
0
0
2
11
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
BENZENE, 2-METHOXY-4-METHYL-1-(1-METHYLETHYL)-
001076-56-8
14,104
2-methoxy-4-methyl-1-propan-2-ylbenzene
CC1=CC(=C(C=C1)C(C)C)OC
InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
LSQXNMXDFRRDSJ-UHFFFAOYSA-N
C11H16O
164.24
164.120115
3.8
9.2
131
0
0
1
2
12
null
214.00 to 216.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
STYRENE ALPHA-D1
001193-80-2
12,998,939
1-deuterioethenylbenzene
[2H]C(=C)C1=CC=CC=C1
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i2D
PPBRXRYQALVLMV-VMNATFBRSA-N
C8H8
105.15
105.068877
2.9
0
68
0
0
0
1
8
null
null
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 2-METHYL-, PHENYL ESTER
002177-70-0
75,121
phenyl 2-methylprop-2-enoate
CC(=C)C(=O)OC1=CC=CC=C1
InChI=1S/C10H10O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-7H,1H2,2H3
QIWKUEJZZCOPFV-UHFFFAOYSA-N
C10H10O2
162.18
162.06808
2.6
26.3
178
0
0
2
3
12
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENEACETONITRILE, 3-(TRIFLUOROMETHYL)-
002338-76-3
75,360
2-[3-(trifluoromethyl)phenyl]acetonitrile
C1=CC(=CC(=C1)C(F)(F)F)CC#N
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
JOIYKSLWXLFGGR-UHFFFAOYSA-N
C9H6F3N
185.15
185.045234
2.8
23.8
213
0
0
4
1
13
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
SILANE, TRIMETHYL(PHENYLTHIO)-
004551-15-9
78,312
trimethyl(phenylsulfanyl)silane
C[Si](C)(C)SC1=CC=CC=C1
InChI=1S/C9H14SSi/c1-11(2,3)10-9-7-5-4-6-8-9/h4-8H,1-3H3
VJMQFIRIMMSSRW-UHFFFAOYSA-N
C9H14SSi
182.36
182.058548
null
25.3
111
0
0
1
2
11
null
null
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
STYRENE-2,3,4,5,6-D6
005161-29-5
12,998,940
1,2,3,4,5-pentadeuterio-6-ethenylbenzene
[2H]C1=C(C(=C(C(=C1[2H])[2H])C=C)[2H])[2H]
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i3D,4D,5D,6D,7D
PPBRXRYQALVLMV-DKFMXDSJSA-N
C8H8
109.18
109.093984
2.9
0
68
0
0
0
1
8
null
null
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
2-PENTANONE, 4-METHYL-1-PHENYL-
005349-62-2
219,672
4-methyl-1-phenylpentan-2-one
CC(C)CC(=O)CC1=CC=CC=C1
InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
DTYGTEGDVPAKDA-UHFFFAOYSA-N
C12H16O
176.25
176.120115
2.7
17.1
155
0
0
1
4
13
null
250.00 to 251.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
BENZENE, 1-(2,2-DIMETHOXYETHOXY)-4-METHYL-
006324-78-3
80,614
1-(2,2-dimethoxyethoxy)-4-methylbenzene
CC1=CC=C(C=C1)OCC(OC)OC
InChI=1S/C11H16O3/c1-9-4-6-10(7-5-9)14-8-11(12-2)13-3/h4-7,11H,8H2,1-3H3
QRKQKOWDVJJBOE-UHFFFAOYSA-N
C11H16O3
196.24
196.109944
2.1
27.7
137
0
0
3
5
14
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
BENZENETHIOL, 2,4-DIMETHYL-
013616-82-5
83,617
2,4-dimethylbenzenethiol
CC1=CC(=C(C=C1)S)C
InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
AMNLXDDJGGTIPL-UHFFFAOYSA-N
C8H10S
138.23
138.050322
2.8
1
90
0
1
1
0
9
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZOIC ACID, 2-HYDROXY-5-METHYL-, ETHYL ESTER
034265-58-2
118,629
ethyl 2-hydroxy-5-methylbenzoate
CCOC(=O)C1=C(C=CC(=C1)C)O
InChI=1S/C10H12O3/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h4-6,11H,3H2,1-2H3
ZGYXABNSOOACGL-UHFFFAOYSA-N
C10H12O3
180.2
180.078644
3.5
46.5
179
0
1
3
3
13
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ACETALDEHYDE, (4-METHYLPHENOXY)-
067845-46-9
105,764
2-(4-methylphenoxy)acetaldehyde
CC1=CC=C(C=C1)OCC=O
InChI=1S/C9H10O2/c1-8-2-4-9(5-3-8)11-7-6-10/h2-6H,7H2,1H3
KWNAUDMYKHHEOA-UHFFFAOYSA-N
C9H10O2
150.17
150.06808
1.8
26.3
115
0
0
2
3
11
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
1
0
0
POLY(METHYLPHENYLSILOXANE), 710 FLUID, VISCOSITY 500 CENTISTOKES
null
140,300
methoxy-dimethyl-phenylsilane
CO[Si](C)(C)C1=CC=CC=C1
InChI=1S/C9H14OSi/c1-10-11(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
REQXNMOSXYEQLM-UHFFFAOYSA-N
C9H14OSi
166.29
166.081392
null
9.2
117
0
0
1
2
11
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
(S)-.ALPHA.-METHYLBENZENEETHANAMINE
000051-64-9
5,826
(2S)-1-phenylpropan-2-amine
C[C@@H](CC1=CC=CC=C1)N
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
KWTSXDURSIMDCE-QMMMGPOBSA-N
C9H13N
135.21
135.104799
1.8
26
84
0
1
1
2
10
null
203.5 °C
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
Phenethylamine, alpha-methyl-
000060-15-1
3,007
1-phenylpropan-2-amine
CC(CC1=CC=CC=C1)N
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
KWTSXDURSIMDCE-UHFFFAOYSA-N
C9H13N
135.21
135.104799
1.8
26
84
0
1
1
2
10
80 °F (EPA, 1998)
392 to 397 °F at 760 mmHg (EPA, 1998)
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
O-XYLENE
000095-47-6
7,237
1,2-xylene
CC1=CC=CC=C1C
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
CTQNGGLPUBDAKN-UHFFFAOYSA-N
C8H10
106.16
106.07825
3.1
0
56
0
0
0
0
8
63 °F (NTP, 1992)
289 to 293 °F at 760 mmHg (NTP, 1992)
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
P-TERT-BUTYL TOLUENE
000098-51-1
7,390
1-tert-butyl-4-methylbenzene
CC1=CC=C(C=C1)C(C)(C)C
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
QCWXDVFBZVHKLV-UHFFFAOYSA-N
C11H16
148.24
148.125201
4.5
0
110
0
0
0
1
11
136 °F (NTP, 1992)
379 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
1
1
1
0
0
0
0
1
0
0
1
0
0
1
POLYETHYLENE GLYCOL NONYLPHENYL ETHER AMMONIUM SULFATE
009051-57-4
24,778
azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOS(=O)(=O)[O-].[NH4+]
InChI=1S/C23H40O8S.H3N/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)30-20-18-28-16-14-27-15-17-29-19-21-31-32(24,25)26;/h10-13H,2-9,14-21H2,1H3,(H,24,25,26);1H3
XMRUJYGYYCLRGJ-UHFFFAOYSA-N
C23H43NO8S
493.7
493.270939
null
113
487
0
1
8
21
33
null
null
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
0
O-BROMOPHENOL
000095-56-7
7,244
2-bromophenol
C1=CC=C(C(=C1)O)Br
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
VADKRMSMGWJZCF-UHFFFAOYSA-N
C6H5BrO
173.01
171.95238
2.4
20.2
74
0
1
1
0
8
107.6 °F (42 °C) closed cup
194.5 °C
1
1
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
DIVINYL BENZENE
000108-57-6
7,941
1,3-bis(ethenyl)benzene
C=CC1=CC(=CC=C1)C=C
InChI=1S/C10H10/c1-3-9-6-5-7-10(4-2)8-9/h3-8H,1-2H2
PRJNEUBECVAVAG-UHFFFAOYSA-N
C10H10
130.19
130.07825
3.7
0
110
0
0
0
2
10
null
null
0
0
0
0
0
0
1
1
1
0
0
0
0
1
0
0
1
0
1
0
BENZENE, 1,3-BIS(ISOCYANATOMETHYL)-
003634-83-1
19,262
1,3-bis(isocyanatomethyl)benzene
C1=CC(=CC(=C1)CN=C=O)CN=C=O
InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
RTTZISZSHSCFRH-UHFFFAOYSA-N
C10H8N2O2
188.18
188.058578
3.4
58.9
239
0
0
4
4
14
null
null
0
0
1
0
0
0
1
1
1
0
0
0
0
0
1
0
1
1
1
1
STYRENE
000100-42-5
7,501
styrene
C=CC1=CC=CC=C1
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
PPBRXRYQALVLMV-UHFFFAOYSA-N
C8H8
104.15
104.0626
2.9
0
68
0
0
0
1
8
88 °F (NTP, 1992)
293 to 295 °F at 760 mmHg (NTP, 1992)
0
0
1
0
0
0
0
1
1
0
0
0
0
1
0
0
1
0
1
0
1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE
000098-56-6
7,394
1-chloro-4-(trifluoromethyl)benzene
C1=CC(=CC=C1C(F)(F)F)Cl
InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
QULYNCCPRWKEMF-UHFFFAOYSA-N
C7H4ClF3
180.55
179.995362
3.8
0
124
0
0
3
0
11
117 °F (NTP, 1992)
277 to 280 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
1
1
0
1
CHLOROBENZENE
000108-90-7
7,964
chlorobenzene
C1=CC=C(C=C1)Cl
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
MVPPADPHJFYWMZ-UHFFFAOYSA-N
C6H5Cl
112.55
112.007978
2.9
0
46
0
0
0
0
7
75 °F (NTP, 1992)
270 °F at 760 mmHg (NTP, 1992)
0
0
1
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
P-CYMENE
000099-87-6
7,463
1-methyl-4-propan-2-ylbenzene
CC1=CC=C(C=C1)C(C)C
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
HFPZCAJZSCWRBC-UHFFFAOYSA-N
C10H14
134.22
134.10955
4.1
0
86
0
0
0
1
10
117 °F (USCG, 1999)
351 °F at 760 mmHg (USCG, 1999)
0
0
1
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
TRIMETHYL BENZENE
025551-13-7
10,686
1,2,3-trimethylbenzene
CC1=C(C(=CC=C1)C)C
InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
FYGHSUNMUKGBRK-UHFFFAOYSA-N
C9H12
120.19
120.0939
3.6
0
76
0
0
0
0
9
44 to 53 °C (closed cup)
176.12 °C
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
3,5-DIMETHYLANISOLE
000874-63-5
70,126
1-methoxy-3,5-dimethylbenzene
CC1=CC(=CC(=C1)OC)C
InChI=1S/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3
JCHJBEZBHANKGA-UHFFFAOYSA-N
C9H12O
136.19
136.088815
2.7
9.2
90
0
0
1
1
10
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, 1-CHLORO-4-(1-METHYLETHYL)-
002621-46-7
17,493
1-chloro-4-propan-2-ylbenzene
CC(C)C1=CC=C(C=C1)Cl
InChI=1S/C9H11Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
FHBSIIZALGOVLM-UHFFFAOYSA-N
C9H11Cl
154.63
154.054928
3.9
0
90
0
0
0
1
10
null
null
0
0
0
0
1
0
1
1
1
0
0
0
0
0
0
0
1
0
0
0
BENZENETHIOL, 2,3-DIMETHYL-
018800-51-6
87,798
2,3-dimethylbenzenethiol
CC1=C(C(=CC=C1)S)C
InChI=1S/C8H10S/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
NDKJATAIMQKTPM-UHFFFAOYSA-N
C8H10S
138.23
138.050322
3.2
1
90
0
1
1
0
9
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
4-CHLORO-4'-FLUOROBUTYROPHENONE
003874-54-2
19,750
4-chloro-1-(4-fluorophenyl)butan-1-one
C1=CC(=CC=C1C(=O)CCCCl)F
InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
HXAOUYGZEOZTJO-UHFFFAOYSA-N
C10H10ClFO
200.64
200.040421
2.6
17.1
164
0
0
2
4
13
null
null
1
0
0
1
0
0
1
1
1
0
1
0
0
0
0
0
1
1
0
1
4-METHOXY-ALPHA-METHYLBENZYL ALCOHOL
003319-15-1
101,148
1-(4-methoxyphenyl)ethanol
CC(C1=CC=C(C=C1)OC)O
InChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3
IUUULXXWNYKJSL-UHFFFAOYSA-N
C9H12O2
152.19
152.08373
1.8
29.5
106
0
1
2
2
11
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ETHANONE, 1-(DIMETHYLPHENYL)-
001335-42-8
14,921
1-(3,5-dimethylphenyl)ethanone
CC1=CC(=CC(=C1)C(=O)C)C
InChI=1S/C10H12O/c1-7-4-8(2)6-10(5-7)9(3)11/h4-6H,1-3H3
BKIHFZLJJUNKMZ-UHFFFAOYSA-N
C10H12O
148.2
148.088815
2.4
17.1
141
0
0
1
1
11
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BENZENE, 1-CHLORO-3-METHOXY-
002845-89-8
17,833
1-chloro-3-methoxybenzene
COC1=CC(=CC=C1)Cl
InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
YUKILTJWFRTXGB-UHFFFAOYSA-N
C7H7ClO
142.58
142.018543
3
9.2
85
0
0
1
1
9
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-PROPANONE, 1-BROMO-1-PHENYL-
023022-83-5
90,870
1-bromo-1-phenylpropan-2-one
CC(=O)C(C1=CC=CC=C1)Br
InChI=1S/C9H9BrO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,1H3
LHMXBAUNIRFZCP-UHFFFAOYSA-N
C9H9BrO
213.07
211.98368
2.4
17.1
138
0
0
1
2
11
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1,2,4,5-TETRAMETHYLBENZENE
000095-93-2
7,269
1,2,4,5-tetramethylbenzene
CC1=CC(=C(C=C1C)C)C
InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
SQNZJJAZBFDUTD-UHFFFAOYSA-N
C10H14
134.22
134.10955
4
0
80
0
0
0
0
10
130 °F (NFPA, 2010)
386.2 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
1-IODO-3-NITROBENZENE
000645-00-1
12,574
1-iodo-3-nitrobenzene
C1=CC(=CC(=C1)I)[N+](=O)[O-]
InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
CBYAZOKPJYBCHE-UHFFFAOYSA-N
C6H4INO2
249.01
248.92868
2.9
45.8
134
0
0
2
0
10
161 °F (NTP, 1992)
536 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
BENZENESULFONYL HYDRAZIDE
000080-17-1
65,723
benzenesulfonohydrazide
C1=CC=C(C=C1)S(=O)(=O)NN
InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2
VJRITMATACIYAF-UHFFFAOYSA-N
C6H8N2O2S
172.21
172.030649
-0.1
80.6
201
0
2
4
2
11
null
null
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
0
0
0
0
2-FLUORO-4-NITROTOLUENE
001427-07-2
74,025
2-fluoro-1-methyl-4-nitrobenzene
CC1=C(C=C(C=C1)[N+](=O)[O-])F
InChI=1S/C7H6FNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
WIQISTBTOQNVCE-UHFFFAOYSA-N
C7H6FNO2
155.13
155.038257
2.7
45.8
157
0
0
3
0
11
null
null
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
2,3,5,6-TETRAFLUORO-P-XYLENE
000703-87-7
136,549
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CC1=C(C(=C(C(=C1F)F)C)F)F
InChI=1S/C8H6F4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3
IWKPBYPUIPVYNZ-UHFFFAOYSA-N
C8H6F4
178.13
178.040563
3.1
0
127
0
0
4
0
12
null
null
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
4-NITROPHENYLHYDRAZINE
000100-16-3
3,310,889
(4-nitrophenyl)hydrazine
C1=CC(=CC=C1NN)[N+](=O)[O-]
InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2
KMVPXBDOWDXXEN-UHFFFAOYSA-N
C6H7N3O2
153.14
153.053827
1.4
83.9
137
0
2
4
1
11
null
null
0
1
0
1
0
0
0
1
0
1
0
0
0
0
0
0
1
1
0
1
2-BROMO-4,6-DINITROANILINE
001817-73-8
15,752
2-bromo-4,6-dinitroaniline
C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]
InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
KWMDHCLJYMVBNS-UHFFFAOYSA-N
C6H4BrN3O4
262.02
260.93852
2.1
118
250
0
1
5
0
14
null
Sublimes (NTP, 1992)
0
0
0
0
0
0
0
1
0
1
1
0
0
0
0
0
1
0
0
1
2,4,6-TRIFLUOROANILINE
000363-81-5
67,765
2,4,6-trifluoroaniline
C1=C(C=C(C(=C1F)N)F)F
InChI=1S/C6H4F3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
BJSVKBGQDHUBHZ-UHFFFAOYSA-N
C6H4F3N
147.1
147.029584
1.5
26
108
0
1
4
0
10
null
null
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
1
1
3,4,5-TRIFLUOROBENZONITRILE
134227-45-5
593,814
3,4,5-trifluorobenzonitrile
C1=C(C=C(C(=C1F)F)F)C#N
InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
XFKYJMGXZXJYBS-UHFFFAOYSA-N
C7H2F3N
157.09
157.013934
2
23.8
173
0
0
4
0
11
null
null
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL
000402-45-9
67,874
4-(trifluoromethyl)phenol
C1=CC(=CC=C1C(F)(F)F)O
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
BAYGVMXZJBFEMB-UHFFFAOYSA-N
C7H5F3O
162.11
162.029249
2.8
20.2
124
0
1
4
0
11
null
null
0
0
0
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
BENZENAMINE, N,N-DIETHYL-4-NITROSO-
000120-22-9
67,115
N,N-diethyl-4-nitrosoaniline
CCN(CC)C1=CC=C(C=C1)N=O
InChI=1S/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3
OLNMJIHADFYHAK-UHFFFAOYSA-N
C10H14N2O
178.23
178.110613
2.1
32.7
149
0
0
3
3
13
null
null
0
1
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1-PROPANONE, 1-(4-METHOXYPHENYL)-
000121-97-1
67,144
1-(4-methoxyphenyl)propan-1-one
CCC(=O)C1=CC=C(C=C1)OC
InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
ZJVAWPKTWVFKHG-UHFFFAOYSA-N
C10H12O2
164.2
164.08373
2.4
26.3
146
0
0
2
3
12
null
null
0
0
1
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
BENZONITRILE, 4-(TRIFLUOROMETHYL)-
000455-18-5
67,995
4-(trifluoromethyl)benzonitrile
C1=CC(=CC=C1C#N)C(F)(F)F
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
DRNJIKRLQJRKMM-UHFFFAOYSA-N
C8H4F3N
171.12
171.029584
2.9
23.8
192
0
0
4
0
12
null
null
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
0
ACETAMIDE, N-ETHYL-N-PHENYL-
000529-65-7
10,727
N-ethyl-N-phenylacetamide
CCN(C1=CC=CC=C1)C(=O)C
InChI=1S/C10H13NO/c1-3-11(9(2)12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
FSSVIYSWRLKICW-UHFFFAOYSA-N
C10H13NO
163.22
163.099714
1.6
20.3
150
0
0
1
2
12
null
null
0
0
0
1
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
HYDRAZINE, (4-NITROPHENYL)-, MONOHYDROCHLORIDE
000636-99-7
5,463,401
(4-nitrophenyl)hydrazine;hydrochloride
C1=CC(=CC=C1NN)[N+](=O)[O-].Cl
InChI=1S/C6H7N3O2.ClH/c7-8-5-1-3-6(4-2-5)9(10)11;/h1-4,8H,7H2;1H
ZWWXDCOPVYATOQ-UHFFFAOYSA-N
C6H8ClN3O2
189.6
189.030504
null
83.9
137
0
3
4
1
12
null
null
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
0
1
1
0
1
BENZOYL AZIDE, 4-NITRO-
002733-41-7
102,323
4-nitrobenzoyl azide
C1=CC(=CC=C1C(=O)N=[N+]=[N-])[N+](=O)[O-]
InChI=1S/C7H4N4O3/c8-10-9-7(12)5-1-3-6(4-2-5)11(13)14/h1-4H
HGDXYCWNFLHQFC-UHFFFAOYSA-N
C7H4N4O3
192.13
192.02834
2.6
77.3
284
0
0
4
1
14
null
null
0
0
0
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
BENZENEDIAZONIUM, 3-CHLORO-4-(DIMETHYLAMINO)-, HEXAFLUOROPHOSPHATE(1-)
068400-43-1
110,181
3-chloro-4-(dimethylamino)benzenediazonium hexafluorophosphate
CN(C)C1=C(C=C(C=C1)[N+]#N)Cl.F[P-](F)(F)(F)(F)F
InChI=1S/C8H9ClN3.F6P/c1-12(2)8-4-3-6(11-10)5-7(8)9;1-7(2,3,4,5)6/h3-5H,1-2H3;/q+1;-1
HJLAYYLOWPGISJ-UHFFFAOYSA-N
C8H9ClF6N3P
327.59
327.012681
null
31.4
258
0
0
9
1
19
null
null
0
1
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CROTONALDEHYDE-DNPH
001527-96-4
6,818,411
N-(but-2-enylideneamino)-2,4-dinitroaniline
CC=CC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C10H10N4O4/c1-2-3-6-11-12-9-5-4-8(13(15)16)7-10(9)14(17)18/h2-7,12H,1H3
GFUVNGJSSAEZHW-UHFFFAOYSA-N
C10H10N4O4
250.21
250.070205
1.6
116
358
0
1
6
3
18
null
null
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
1
1
0
0
HEXALDEHYDE-DNPH
001527-97-5
346,899
N-(hexylideneamino)-2,4-dinitroaniline
CCCCCC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C12H16N4O4/c1-2-3-4-5-8-13-14-11-7-6-10(15(17)18)9-12(11)16(19)20/h6-9,14H,2-5H2,1H3
SJUYYAXVFFVQNX-UHFFFAOYSA-N
C12H16N4O4
280.28
280.117155
2.7
116
350
0
1
6
6
20
null
null
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
ISOVALERALDEHYDE-2,4-DINITROPHENYLHYDRAZONE
002256-01-1
345,826
N-(3-methylbutylideneamino)-2,4-dinitroaniline
CC(C)CC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C11H14N4O4/c1-8(2)5-6-12-13-10-4-3-9(14(16)17)7-11(10)15(18)19/h3-4,6-8,13H,5H2,1-2H3
MCWYOPWJODIZJK-UHFFFAOYSA-N
C11H14N4O4
266.25
266.101505
2.1
116
348
0
1
6
4
19
null
null
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
1
1
0
1
O-PHTHALDIALDEHYDE
000643-79-8
4,807
phthalaldehyde
C1=CC=C(C(=C1)C=O)C=O
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
ZWLUXSQADUDCSB-UHFFFAOYSA-N
C8H6O2
134.13
134.036779
1.2
34.1
115
0
0
2
2
10
132 °C (270 °F) - closed cup
BP: 83 °C at 0.8 mm Hg
1
0
0
1
0
0
1
1
0
1
0
0
0
0
0
0
1
1
1
1
PENTACHLOROBENZENE
000608-93-5
11,855
1,2,3,4,5-pentachlorobenzene
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
CEOCDNVZRAIOQZ-UHFFFAOYSA-N
C6HCl5
250.3
249.849138
5.2
0
125
0
0
0
0
11
null
531 °F at 760 mmHg (NTP, 1992)
1
0
0
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
PHENOL, 4-NITRO-, SODIUM SALT
000824-78-2
13,214
sodium 4-nitrophenolate
C1=CC(=CC=C1[N+](=O)[O-])[O-].[Na+]
InChI=1S/C6H5NO3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H;/q;+1/p-1
CURNJKLCYZZBNJ-UHFFFAOYSA-M
C6H4NNaO3
161.09
161.008887
null
68.9
123
0
0
3
0
11
null
null
0
1
1
1
0
0
1
1
0
1
0
0
1
0
0
1
1
0
1
1