N-(4-bromo-2-chlorophenyl)benzamide

• ChemBase ID: 300358
• Molecular Formular: C13H9BrClNO
• Molecular Mass: 310.57366
• Monoisotopic Mass: 308.95560359
• SMILES: c1ccc(cc1)C(=O)Nc1ccc(cc1Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H9BrClNO/c14-10-6-7-12(11(15)8-10)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)
• InChIKey: QEUOKWWQRGOWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-chlorophenyl)benzamide
• IUPAC Traditional name: N-(4-bromo-2-chlorophenyl)benzamide
• Synonyms: N-(4-Bromo-2-chlorophenyl)benzamide

Database IDs

• CAS Number: 902091-22-9
• MDL Number: MFCD04805165

CALCULATED PROPERTIES

• Acid pKa: 13.128612
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4379277
• LogD (pH = 7.4): 4.4379272
• Log P: 4.4379277
• Molar Refractivity: 74.0191 cm^3
• Polarizability: 27.606855 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%