[2-(trifluoromethyl)pyridin-4-yl]methanol

• ChemBase ID: 293839
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: OCc1cc(ncc1)C(F)(F)F
• Canonical SMILES: OCc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)6-3-5(4-12)1-2-11-6/h1-3,12H,4H2
• InChIKey: UOQWDROTEICSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)pyridin-4-yl]methanol
• IUPAC Traditional name: [2-(trifluoromethyl)pyridin-4-yl]methanol
• Synonyms: (2-(Trifluoromethyl)pyridin-4-yl)methanol

Database IDs

• CAS Number: 131747-61-0
• MDL Number: MFCD08061004
• PubChem SID: 180679370
• PubChem CID: 10374971

CALCULATED PROPERTIES

• Acid pKa: 14.672484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2518939
• LogD (pH = 7.4): 1.251922
• Log P: 1.2519225
• Molar Refractivity: 36.3187 cm^3
• Polarizability: 13.22478 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%