2-(3-chlorobenzoyl)pyridine

• ChemBase ID: 58568
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: c1cccc(n1)C(=O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)c1ccccn1
• InChI: InChI=1S/C12H8ClNO/c13-10-5-3-4-9(8-10)12(15)11-6-1-2-7-14-11/h1-8H
• InChIKey: DTEIFMBOVCPJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzoyl)pyridine
• IUPAC Traditional name: 2-(3-chlorobenzoyl)pyridine
• Synonyms: (3-Chlorophenyl)(pyridin-2-yl)methanone; 2-[(3-chlorophenyl)carbonyl]pyridine

Database IDs

• CAS Number: 73742-07-1
• MDL Number: MFCD07699235
• PubChem SID: 162063331
• PubChem CID: 10727521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2044392
• LogD (pH = 7.4): 3.2048166
• Log P: 3.2048213
• Molar Refractivity: 58.9094 cm^3
• Polarizability: 22.94404 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.218

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%