CAS Registry Number 35009-16-6
Name:
Benzoic acid, 4-?(isothiocyanatomethy?l)?-?, methyl ester
Methyl 4-(isothiocyanatomethyl)benzoate

Chemical Formula: C10H9NO2S
Exact Mass: 207.04
Molecular Weight: 207.25
m/z: 207.04 (100.0%), 208.04 (11.0%), 209.03 (4.5%), 208.03 (1.2%), 209.04 (1.1%)

InChI:InChI=1S/C10H9NO2S/c1-13-10(12)9-4-2-8(3-5-9)6-11-7-14/h2-5H,6H2,1H3

InChI Key:YTHYVSUCHOMEPK-UHFFFAOYSA-N

Canonical SMILES:COC(=O)C1=CC=C(C=C1)CN=C=S

Specification

98%

1. (1) Goodyer, Claire L. M.; Bioorganic & Medicinal Chemistry 2003, V11(19), P4189-4206 CAPLUS