3-(2-chlorobenzoyl)pyridine

• ChemBase ID: 58564
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: n1cccc(c1)C(=O)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1C(=O)c1cccnc1
• InChI: InChI=1S/C12H8ClNO/c13-11-6-2-1-5-10(11)12(15)9-4-3-7-14-8-9/h1-8H
• InChIKey: NPMCFDJRPUNFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorobenzoyl)pyridine
• IUPAC Traditional name: 3-(2-chlorobenzoyl)pyridine
• Synonyms: (2-Chlorophenyl)(pyridin-3-yl)methanone

Database IDs

• CAS Number: 42374-49-2
• MDL Number: MFCD07023033
• PubChem SID: 162063327
• PubChem CID: 5304061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8125844
• LogD (pH = 7.4): 2.81889
• Log P: 2.8189712
• Molar Refractivity: 59.2814 cm^3
• Polarizability: 22.955524 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false