[5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanol

• ChemBase ID: 796592
• Molecular Formular: C12H9ClFNO
• Molecular Mass: 237.6573632
• Monoisotopic Mass: 237.03566981
• SMILES: C(O)c1cncc(c1)c1cc(c(cc1)Cl)F
• Canonical SMILES: OCc1cncc(c1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C12H9ClFNO/c13-11-2-1-9(4-12(11)14)10-3-8(7-16)5-15-6-10/h1-6,16H,7H2
• InChIKey: WBBSVDIFCTWAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(4-chloro-3-fluorophenyl)pyridin-3-yl]methanol
• Synonyms: (5-(4-Chloro-3-fluorophenyl)pyridin-3-yl)Methanol

Database IDs

• CAS Number: 1346691-95-9

CALCULATED PROPERTIES

• Acid pKa: 14.6504965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.357931
• LogD (pH = 7.4): 2.3818793
• Log P: 2.3821957
• Molar Refractivity: 60.8744 cm^3
• Polarizability: 24.375397 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%