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

• ChemBase ID: 796652
• Molecular Formular: C12H9Cl2NO
• Molecular Mass: 254.11196
• Monoisotopic Mass: 253.00611927
• SMILES: C(O)c1cncc(c1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OCc1cncc(c1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H9Cl2NO/c13-11-2-9(3-12(14)4-11)10-1-8(7-16)5-15-6-10/h1-6,16H,7H2
• InChIKey: XQZHYDQFLRPEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3,5-dichlorophenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(3,5-dichlorophenyl)pyridin-3-yl]methanol
• Synonyms: (5-(3,5-Dichlorophenyl)pyridin-3-yl)Methanol

Database IDs

• CAS Number: 887974-17-6

CALCULATED PROPERTIES

• Acid pKa: 14.649174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8195271
• LogD (pH = 7.4): 2.8432257
• Log P: 2.8435383
• Molar Refractivity: 65.4628 cm^3
• Polarizability: 26.560167 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%