2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 10126
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1c(nc(c(c1)C(=O)O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-2-1-3(6(13)14)5(12)11-4/h1-2H,(H,11,12)(H,13,14)
• InChIKey: JPOIZUVDMRHIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Hydroxy-6-trifluoromethylnicotinic acid; 2-Hydroxy-6-(trifluoromethyl)nicotinic acid; 2-Hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Hydroxy-6-(trifluoromethyl)nicotinic acid 98%

Database IDs

• CAS Number: 191595-63-8
• MDL Number: MFCD01862657
• PubChem SID: 160973433
• PubChem CID: 2775116

CALCULATED PROPERTIES

• Acid pKa: 3.4582152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58593804
• LogD (pH = 7.4): -0.76972526
• Log P: 2.6177473
• Molar Refractivity: 39.0534 cm^3
• Polarizability: 14.03965 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%