Chemical Properties of P-methylbenzyl isothiocyanate (CAS 3694-46-0)

P-methylbenzyl isothiocyanate

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InChI
InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChI Key
OAXIUBJXQISJEV-UHFFFAOYSA-N
Formula
C9H9NS
SMILES
Cc1ccc(CN=C=S)cc1
Molecular Weight1
163.24
CAS
3694-46-0
Other Names
  • 4-Methylbenzyl isothiocyanate
  • Benzene, 1-(isothiocyanatomethyl)-4-methyl-
  • Isothiocyanic acid, p-methylbenzyl ester
Sources

Physical Properties

Property Value Unit Source
Δfgas 280.04 kJ/mol Joback Calculated Property
Δvap 49.01 kJ/mol Joback Calculated Property
logPoct/wat 2.60 Crippen Calculated Property
Pc 3287.81 kPa Joback Calculated Property
Tboil 582.93 K Joback Calculated Property
Tc 837.99 K Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C= 1
-N= 1
=CH- (ring) 4
-CH2- 1
=C< (ring) 2
-S- 1
-CH3 1

Similar Compounds

Benzene, (isothiocyanatomethyl)-. 3,4-Dimethylbenzyl isothiocyanate. 3-Methylbenzyl isothiocyanate. Benzenemethanamine, 4-methyl-. 2-Methylbenzyl isothiocyanate. 4-Chlorobenzyl isothiocyanate. 4-Methylbenzoyl isothiocyanate. p-Xylylenediamine. 4-Fluorobenzyl isothiocyanate. Benzyl isocyanate. L-«alpha»-Methylbenzyl isothiocyanate. D-«alpha»-Methylbenzyl isothiocyanate. DL-«alpha»-Methylbenzyl isothiocyanate. Benzoyl isothiocyanate. Isothiocyanic acid, m-chlorobenzyl ester.

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