6-hydroxy-4-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 14994
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: C(=O)(c1c(cc(nc1)O)C(F)(F)F)O
• Canonical SMILES: Oc1ncc(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: WCUKVMMGYGOCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-4-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 6-Hydroxy-4-(trifluoromethyl)nicotinic acid; 5-Carboxy-2-hydroxy-4-(trifluoromethyl)pyridine; 6-Hydroxy-4-(trifluoromethyl)pyridine-3-carboxylic acid

Database IDs

• CAS Number: 849020-87-7
• MDL Number: MFCD06245493
• PubChem SID: 160978301
• PubChem CID: 2782930

CALCULATED PROPERTIES

• Acid pKa: 3.655141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26113617
• LogD (pH = 7.4): -1.7415116
• Log P: 1.581897
• Molar Refractivity: 39.4254 cm^3
• Polarizability: 14.035046 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302-305°C(dec); 302-305(dec.)°C

Safety Information

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

Product Information

• Purity: 98%