CAS Registry Number: 158063-66-2

Name:

3-​Pyridinecarboxylic acid, 4-​(trifluoromethyl)​-
4-​Trifluoromethylnicot​inic acid; 4-​Trifluoromethylpyrid​ine-​3-​carboxylic acid 

Chemical Formula: C7H4F3NO2
Exact Mass: 191.02
Molecular Weight: 191.11
m/z: 191.02 (100.0%), 192.02 (8.0%)
Elemental Analysis: C, 43.99; H, 2.11; F, 29.82; N, 7.33; O, 16.74

InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)
InChIKey: LMRJHNFECNKDKH-UHFFFAOYSA-N
Canonical SMILES : C1=CN=CC(=C1C(F)(F)F)C(=O)O

Specification

98%

1. (1) WSS: Wolfgang Robien / University of Vienna (Spectral Data were obtained from Wiley Subscription Services, Inc. (US))
2. (2) Schlosser, Manfred; European Journal of Organic Chemistry 2003, (8), P1569-1575 CAPLUS
3. (3) Cottet, Fabrice; European Journal of Organic Chemistry 2003, (8), P1559-1568 CAPLUS