[5-(3,4-difluorophenyl)pyridin-3-yl]methanol

• ChemBase ID: 795731
• Molecular Formular: C12H9F2NO
• Molecular Mass: 221.2027664
• Monoisotopic Mass: 221.06522035
• SMILES: C(O)c1cncc(c1)c1cc(c(cc1)F)F
• Canonical SMILES: OCc1cncc(c1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H9F2NO/c13-11-2-1-9(4-12(11)14)10-3-8(7-16)5-15-6-10/h1-6,16H,7H2
• InChIKey: KOLHOHYNBLKSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3,4-difluorophenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(3,4-difluorophenyl)pyridin-3-yl]methanol
• Synonyms: (5-(3,4-Difluorophenyl)pyridin-3-yl)Methanol

Database IDs

• CAS Number: 1346691-72-2

CALCULATED PROPERTIES

• Acid pKa: 14.652427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8961796
• LogD (pH = 7.4): 1.9205312
• Log P: 1.9208529
• Molar Refractivity: 56.286 cm^3
• Polarizability: 22.145931 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%