3-(4-bromobenzoyl)pyridine

• ChemBase ID: 58413
• Molecular Formular: C12H8BrNO
• Molecular Mass: 262.10202
• Monoisotopic Mass: 260.97892588
• SMILES: c1(ccc(cc1)Br)C(=O)c1cnccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1cccnc1
• InChI: InChI=1S/C12H8BrNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H
• InChIKey: IDGVUIHZWDVXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzoyl)pyridine
• IUPAC Traditional name: 3-(4-bromobenzoyl)pyridine
• Synonyms: (4-Bromophenyl)(pyridin-3-yl)methanone; 3-[(4-bromophenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD00044286
• PubChem SID: 162063176
• PubChem CID: 84519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9771047
• LogD (pH = 7.4): 2.9835956
• Log P: 2.983679
• Molar Refractivity: 62.0994 cm^3
• Polarizability: 23.813597 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%