6-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 22311
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: c1c(nc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-5(11)10-4/h1-3H,(H,10,11)
• InChIKey: XXRUAAOADAPPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 6-(trifluoromethyl)pyridin-2-ol
• Synonyms: 2-Hydroxy-6-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)pyridin-2-ol; 6-(trifluoromethyl)pyridin-2-ol; 2-HYDROXY-6-TRIFLUOROMETHYLPYRIDINE

Database IDs

• CAS Number: 34486-06-1
• MDL Number: MFCD07368054; MFCD08061317
• PubChem SID: 160985618
• PubChem CID: 10154195

CALCULATED PROPERTIES

• Acid pKa: 10.852663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3101625
• LogD (pH = 7.4): 2.310013
• Log P: 2.3101645
• Molar Refractivity: 31.7972 cm^3
• Polarizability: 11.45663 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C
• Boiling Point: 220°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.041

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%