CAS Registry Number: 98475-07-1

Name:

Benzoic acid, 2-​(bromomethyl)​-​3-​nitro-​, methyl ester
2-​(Bromomethyl)​-​3-​nitrobenzoic acid methyl ester; Methyl 2-​(bromomethyl)​-​3-​nitrobenzoate 

Chemical Formula: C9H8BrNO4
Exact Mass: 272.96
Molecular Weight: 274.07
m/z: 272.96 (100.0%), 274.96 (97.3%), 273.97 (10.0%), 275.96 (9.8%), 274.97 (1.3%), 276.97 (1.2%)
Elemental Analysis: C, 39.44; H, 2.94; Br, 29.15; N, 5.11; O, 23.35

InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])CBr

Specification

98%

1. (1) Hay, James V.; US 4678500 A 1987 CAPLUS
2. (2) Shah, Jamshed H.; WO 2003014315 A2 2003 CAPLUS