[5-(4-chlorophenyl)pyridin-3-yl]methanol

• ChemBase ID: 796477
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: C(O)c1cncc(c1)c1ccc(cc1)Cl
• Canonical SMILES: OCc1cncc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO/c13-12-3-1-10(2-4-12)11-5-9(8-15)6-14-7-11/h1-7,15H,8H2
• InChIKey: ZNIWYVUMTWNLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorophenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(4-chlorophenyl)pyridin-3-yl]methanol
• Synonyms: (5-(4-Chlorophenyl)pyridin-3-yl)Methanol

Database IDs

• CAS Number: 887974-02-9

CALCULATED PROPERTIES

• Acid pKa: 14.65502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2140245
• LogD (pH = 7.4): 2.2391613
• Log P: 2.2394936
• Molar Refractivity: 60.658 cm^3
• Polarizability: 24.702383 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%