CAS Registry Number: 81321-15-5

Name:

2-​Thiophenecarboxylic acid, 3-​isothiocyanato-​4-​methyl-​, methyl ester
3-​Isothiocyanato-​2-​(methoxycarbonyl)​-​4-​methylthiophene; Methyl 3-​isothiocyanato-​4-​methylthiophene-​2-​carboxylate 

Chemical Formula: C8H7NO2S2
Exact Mass: 212.99
Molecular Weight: 213.28
m/z: 212.99 (100.0%), 214.99 (9.2%), 214.00 (8.8%), 213.99 (2.0%)
Elemental Analysis: C, 45.05; H, 3.31; N, 6.57; O, 15.00; S, 30.07

InChI: InChI=1S/C8H7NO2S2/c1-5-3-13-7(8(10)11-2)6(5)9-4-12/h3H,1-2H3
InChIKey: KPNVCXWHPJMBJP-UHFFFAOYSA-N
Canonical SMILES : CC1=CSC(=C1N=C=S)C(=O)OC

Specification

98%

PCT Int. Appl. (2008), WO 2008128982 A1 20081030.

PCT Int. Appl. (2008), WO 2008128985 A1 20081030.