[5-(2-chloro-5-fluorophenyl)pyridin-3-yl]methanol

• ChemBase ID: 797057
• Molecular Formular: C12H9ClFNO
• Molecular Mass: 237.6573632
• Monoisotopic Mass: 237.03566981
• SMILES: C(O)c1cncc(c1)c1c(ccc(c1)F)Cl
• Canonical SMILES: OCc1cncc(c1)c1cc(F)ccc1Cl
• InChI: InChI=1S/C12H9ClFNO/c13-12-2-1-10(14)4-11(12)9-3-8(7-16)5-15-6-9/h1-6,16H,7H2
• InChIKey: JYGQLEUGKUOLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-chloro-5-fluorophenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(2-chloro-5-fluorophenyl)pyridin-3-yl]methanol
• Synonyms: (5-(2-Chloro-5-fluorophenyl)pyridin-3-yl)Methanol

Database IDs

• CAS Number: 1346692-30-5

CALCULATED PROPERTIES

• Acid pKa: 14.630722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3631825
• LogD (pH = 7.4): 2.3819497
• Log P: 2.3821957
• Molar Refractivity: 60.8744 cm^3
• Polarizability: 24.355562 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%