2-(4-chlorobenzoyl)pyridine

• ChemBase ID: 272295
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: C(=O)(c1ccc(cc1)Cl)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccccn1
• InChI: InChI=1S/C12H8ClNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H
• InChIKey: KHXSJSBQIWAIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)pyridine
• IUPAC Traditional name: 2-(4-chlorobenzoyl)pyridine
• Synonyms: (4-chlorophenyl)(pyridin-2-yl)methanone; 2-[(4-chlorophenyl)carbonyl]pyridine

Database IDs

• CAS Number: 6318-51-0
• MDL Number: MFCD02930888
• PubChem SID: 164328205
• PubChem CID: 80594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.204433
• LogD (pH = 7.4): 3.2048166
• Log P: 3.2048213
• Molar Refractivity: 58.9094 cm^3
• Polarizability: 22.947208 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.218

Product Information

• Purity: 95%