CAS Registry Number: 22227-63-0

Name:

Benzoic acid, 3-​nitro-​5-​(trifluoromethyl)​-​, methyl ester
m-​Toluic acid, α,​α,​α-​trifluoro-​5-​nitro-​, methyl ester (8CI); Methyl 3-​nitro-​5-​trifluoromethylbenzo​ate 

Chemical Formula: C9H6F3NO4
Exact Mass: 249.02
Molecular Weight: 249.14
m/z: 249.02 (100.0%), 250.03 (10.0%), 251.03 (1.3%)
Elemental Analysis: C, 43.39; H, 2.43; F, 22.88; N, 5.62; O, 25.69

InChI: InChI=1S/C9H6F3NO4/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16/h2-4H,1H3
InChIKey: GMGZRXWZOZSBED-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F

Specification

98%

1. (1) Kubota, Dai; Bioorganic & Medicinal Chemistry 2006, V14(12), P4158-4181 CAPLUS