[6-(3,5-dichlorophenyl)pyridin-3-yl]methanol

• ChemBase ID: 811697
• Molecular Formular: C12H9Cl2NO
• Molecular Mass: 254.11196
• Monoisotopic Mass: 253.00611927
• SMILES: C(O)c1cnc(cc1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OCc1ccc(nc1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H9Cl2NO/c13-10-3-9(4-11(14)5-10)12-2-1-8(7-16)6-15-12/h1-6,16H,7H2
• InChIKey: LMYUDPMZUDMWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(3,5-dichlorophenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-(3,5-dichlorophenyl)pyridin-3-yl]methanol
• Synonyms: [6-(3,5-DICHLOROPHENYL)PYRIDIN-3-YL]METHANOL

Database IDs

• CAS Number: 887974-84-7

CALCULATED PROPERTIES

• Acid pKa: 14.700736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2195175
• LogD (pH = 7.4): 3.2292628
• Log P: 3.2293887
• Molar Refractivity: 65.0908 cm^3
• Polarizability: 26.562843 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%