CAS Registry Number: 175204-21-4

Name:

2,​1,​3-​Benzothiadiazole-​5-​carboxylic acid, methyl ester

Chemical Formula: C8H6N2O2S
Exact Mass: 194.01
Molecular Weight: 194.21
m/z: 194.01 (100.0%), 195.02 (8.8%), 196.01 (4.5%), 195.01 (1.5%)
Elemental Analysis: C, 49.47; H, 3.11; N, 14.42; O, 16.48; S, 16.51

InChI: InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-6-7(4-5)10-13-9-6/h2-4H,1H3
InChIKey: LRMFSMKHXKDUDG-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=CC2=NSN=C2C=C1

Specification

98%

PCT Int. Appl. (2006), WO 2006016548 A1 20060216.                                 

PCT Int. Appl. (2005), WO 2005033079 A1 20050414.