N-(3-bromophenyl)benzamide

• ChemBase ID: 259860
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: C(=O)(Nc1cc(Br)ccc1)c1ccccc1
• Canonical SMILES: Brc1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H10BrNO/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,(H,15,16)
• InChIKey: FYUPCXSVODCKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)benzamide
• IUPAC Traditional name: N-(3-bromophenyl)benzamide
• Synonyms: N-(3-bromophenyl)benzamide

Database IDs

• MDL Number: MFCD00578750
• PubChem SID: 164315770
• PubChem CID: 202396

CALCULATED PROPERTIES

• Acid pKa: 11.558604
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8338828
• LogD (pH = 7.4): 3.8338547
• Log P: 3.8338833
• Molar Refractivity: 69.2143 cm^3
• Polarizability: 25.654682 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 3.771

Product Information

• Purity: 95%