4-bromo-N-phenylbenzamide

• ChemBase ID: 75634
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: N(c1ccccc1)C(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H10BrNO/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,(H,15,16)
• InChIKey: QVTGXXQAVWWJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-phenylbenzamide
• IUPAC Traditional name: 4-bromo-N-phenylbenzamide
• Synonyms: 4-Bromobenzanilide; 4-Bromo-N-phenylbenzamide; 4-Bromo-N-phenylbenzamide; 4-溴-苯甲酰苯胺

Database IDs

• CAS Number: 6846-12-4
• MDL Number: MFCD00624477
• PubChem SID: 162040552
• PubChem CID: 690966

CALCULATED PROPERTIES

• Acid pKa: 13.866724
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8338833
• LogD (pH = 7.4): 3.833883
• Log P: 3.8338833
• Molar Refractivity: 69.2143 cm^3
• Polarizability: 25.654428 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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-P501A

Product Information

• Purity: 98%