3-(3-chlorobenzoyl)pyridine

• ChemBase ID: 136402
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: c1cc(cc(c1)Cl)C(=O)c1cccnc1
• Canonical SMILES: Clc1cccc(c1)C(=O)c1cccnc1
• InChI: InChI=1S/C12H8ClNO/c13-11-5-1-3-9(7-11)12(15)10-4-2-6-14-8-10/h1-8H
• InChIKey: MDGKXQYPOIIMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62247-00-1
• MDL Number: MFCD01108847
• PubChem SID: 162230672
• PubChem CID: 2748413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8124094
• LogD (pH = 7.4): 2.8188877
• Log P: 2.8189712
• Molar Refractivity: 59.2814 cm^3
• Polarizability: 22.940409 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.818

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H8ClNO

DETAILS

Sigma Aldrich - CBR00514

Other Notes
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