3-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 51876
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(C(F)(F)F)c(C(=O)O)ccnc1
• Canonical SMILES: OC(=O)c1ccncc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-11-2-1-4(5)6(12)13/h1-3H,(H,12,13)
• InChIKey: FBOSFEOQEZQFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 3-(Trifluoromethyl)pyridine-4-carboxylic acid; 3-(Trifluoromethyl)pyridine-4-carboxylic acid; 3-(Trifluoromethyl)isonicotinic acid 99%; 3-(trifluoromethyl)isonicotinic acid

Database IDs

• CAS Number: 590371-38-3
• MDL Number: MFCD08234940
• PubChem SID: 162056639
• PubChem CID: 25210500

CALCULATED PROPERTIES

• Acid pKa: 3.511726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7161194
• LogD (pH = 7.4): -2.0890424
• Log P: 1.1353003
• Molar Refractivity: 37.131 cm^3
• Polarizability: 13.289958 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-213°C; 214 - 215 °C; 214-215°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%