Chemical Properties of Benzene, 1-isothiocyanato-2-methyl- (CAS 614-69-7)

Benzene, 1-isothiocyanato-2-methyl-

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InChI
InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChI Key
JYKYYPPZLPVIBY-UHFFFAOYSA-N
Formula
C8H7NS
SMILES
Cc1ccccc1N=C=S
Molecular Weight1
149.21
CAS
614-69-7
Other Names
  • 2-Methylphenyl isothiocyanate
  • 2-Tolyl isothiocyanate
  • Isothiocyanic acid, o-tolyl ester
  • o-Methylphenyl isothiocyanate
  • o-Tolyl isothiocyanate
Sources

Physical Properties

Property Value Unit Source
Δfgas 300.68 kJ/mol Joback Calculated Property
Δvap 46.78 kJ/mol Joback Calculated Property
logPoct/wat 2.729 Crippen Calculated Property
Pc 3682.02 kPa Joback Calculated Property
Tboil 560.05 K Joback Calculated Property
Tc 821.05 K Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C= 1
-N= 1
=CH- (ring) 4
=C< (ring) 2
-S- 1
-CH3 1

Similar Compounds

2,6-Dimethylphenyl isothiocyanate. 2,4-Dimethylphenyl isothiocyanate. 2,5-Dimethylphenyl isothiocyanate. 2,4,6-Trimethylphenyl isothiocyanate. 2-Cyanophenyl isothiocyanate. 2,3-Dimethylphenylisothiocyanate. Benzene, 1-isocyanato-2-methyl-. Benzene, 4-bromo-1-isothiocyanato-2-methyl-. Formamide, N-(2-methylphenyl)-. Benzene, 4-chloro-1-isothiocyanato-2-methyl-. 5-Fluoro-2-methylphenyl isothiocyanate. Isothiocyanic acid, 5-chloro-o-tolyl ester. 2-Isopropylphenyl isothiocyanate. 2,4,5-Trimethylphenyl isothiocyanate. Benzene, 1-isothiocyanato-4-methyl-.

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