4-(3-chlorobenzoyl)pyridine

• ChemBase ID: 58563
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: c1nccc(c1)C(=O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)c1ccncc1
• InChI: InChI=1S/C12H8ClNO/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9/h1-8H
• InChIKey: JPQDGWGFDQVTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorobenzoyl)pyridine
• IUPAC Traditional name: 4-(3-chlorobenzoyl)pyridine
• Synonyms: (3-Chlorophenyl)(pyridin-4-yl)methanone

Database IDs

• CAS Number: 62246-94-0
• MDL Number: MFCD08696076
• PubChem SID: 162063326
• PubChem CID: 328069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8171663
• LogD (pH = 7.4): 2.8189483
• Log P: 2.8189712
• Molar Refractivity: 59.2814 cm^3
• Polarizability: 22.940382 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