CAS Registry Number: 21211-07-4

Name:

Benzo[b]​thiophene-​2-​carboxylic acid, 3-​chloro-​, methyl ester
3-​Chlorobenzo[b]​thiophene-​2-​carboxylic acid methyl ester; Methyl 3-​chlorobenzo[b]​thiophene-​2-​carboxylate; Methyl 3-​chlorobenzothiophene​-​2-​carboxylate 

Chemical Formula: C10H7ClO2S
Exact Mass: 225.99
Molecular Weight: 226.68
m/z: 225.99 (100.0%), 227.98 (36.5%), 226.99 (11.0%), 228.99 (3.6%), 229.98 (1.5%), 227.99 (1.0%)
Elemental Analysis: C, 52.99; H, 3.11; Cl, 15.64; O, 14.12; S, 14.15

InChI: InChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3
InChIKey: VAPMGETZRJYSLW-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=C(C2=CC=CC=C2S1)Cl

Specification

98%

1. (1) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
2. (2) Ried, Walter; Liebigs Annalen der Chemie 1980, (9), P1424-7 CAPLUS
3. (3) Moll, Rainer; Zeitschrift fuer Chemie 1977, V17(4), P133-4 CAPLUS
4. (4) Isloor, Arun M.; European Journal of Medicinal Chemistry 2010, V45(2), P825-830 CAPLUS