CAS Registry Number: 88071-91-4

Name:

Benzoic acid, 5-​(bromomethyl)​-​2-​nitro-​, methyl ester
5-​(Bromomethyl)​-​2-​nitrobenzoic acid methyl ester; Methyl 5-​(bromomethyl)​-​2-​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)7-4-6(5-10)2-3-8(7)11(13)14/h2-4H,5H2,1H3
InChIKey: AJAFGSCUXQKJRK-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=C(C=CC(=C1)CBr)[N+](=O)[O-]

Specification

98%

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2. (2) Li, Jian; Bioorganic & Medicinal Chemistry 2006, V14(7), P2209-2224 CAPLUS
3. (3) Hu, Longqin; US 20040214798 A1 2004 CAPLUS