3-(4-chlorobenzoyl)pyridine

• ChemBase ID: 271852
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: C(=O)(c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cccnc1
• InChI: InChI=1S/C12H8ClNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H
• InChIKey: VZWGUDFNQIAHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)pyridine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)pyridine
• Synonyms: 3-[(4-chlorophenyl)carbonyl]pyridine; (4-chlorophenyl)(pyridin-3-yl)methanone

Database IDs

• CAS Number: 14548-44-8
• MDL Number: MFCD00065043
• PubChem SID: 164327762
• PubChem CID: 84518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8123958
• LogD (pH = 7.4): 2.8188875
• Log P: 2.8189712
• Molar Refractivity: 59.2814 cm^3
• Polarizability: 22.943066 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.818

Product Information

• Purity: 95%