6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 811651
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: OC(=O)c1ccc(nc1)c1c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-4-2-1-3-9(10)11-6-5-8(7-17-11)12(18)19/h1-7H,(H,18,19)
• InChIKey: ZOXBVLYLUPBKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 6-(2-TRIFLUOROMETHYLPHENYL)-NICOTINIC ACID

Database IDs

• CAS Number: 220455-41-4

CALCULATED PROPERTIES

• Acid pKa: 3.7861886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.558641
• LogD (pH = 7.4): 0.033236746
• Log P: 3.170881
• Molar Refractivity: 61.8952 cm^3
• Polarizability: 23.769394 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%