6-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 29936
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: C(c1nc(ccc1)C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4(11-5)6(12)13/h1-3H,(H,12,13)
• InChIKey: OKBHXGBLXDNJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 6-(Trifluoromethyl)pyridine-2-carboxylic acid; 6-(Trifluoromethyl)picolinic acid; 6-(Trifluoromethyl)pyridine-2-carboxylic acid 97%; 6-(Trifluoromethyl)picolinic acid

Database IDs

• CAS Number: 131747-42-7
• MDL Number: MFCD02180819
• PubChem SID: 160993243
• PubChem CID: 14761453

CALCULATED PROPERTIES

• Acid pKa: 3.60548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16717425
• LogD (pH = 7.4): -1.2803724
• Log P: 2.0627055
• Molar Refractivity: 36.387 cm^3
• Polarizability: 13.296933 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%