CAS Registry Number: 126541-81-9

Name:

Benzoic acid, 3-​nitro-​4-​(trifluoromethyl)​-​, methyl ester

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

Specification

98%

Liebigs Annalen der Chemie (1990), (6), 569-79.