Chemical Properties of 3-Methylbenzyl isothiocyanate (CAS 3696-66-0)

3-Methylbenzyl isothiocyanate

Download as PDF file Download as Excel file Download as 2D mole file Predict properties

InChI
InChI=1S/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3
InChI Key
NUXFAFWRXGFTQJ-UHFFFAOYSA-N
Formula
C9H9NS
SMILES
Cc1cccc(CN=C=S)c1
Molecular Weight1
163.24
CAS
3696-66-0
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
-S- 1
=C< (ring) 2
-CH2- 1
-CH3 1

Similar Compounds

3,4-Dimethylbenzyl isothiocyanate. Benzene, (isothiocyanatomethyl)-. P-methylbenzyl isothiocyanate. 3-Methylbenzoyl isothiocyanate. Benzenemethanamine, 3-methyl-. 1,3-Benzenedimethanamine. 2-Methylbenzyl isothiocyanate. 4-Fluorobenzyl isothiocyanate. 4-Chlorobenzyl isothiocyanate. Benzenemethanamine, 3,4-dimethyl-. Benzyl isocyanate. Benzoyl isothiocyanate. DL-«alpha»-Methylbenzyl isothiocyanate. D-«alpha»-Methylbenzyl isothiocyanate. L-«alpha»-Methylbenzyl isothiocyanate.

Find more compounds similar to 3-Methylbenzyl isothiocyanate.

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.