3-bromo-N-phenylbenzamide

• ChemBase ID: 75765
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: N(c1ccccc1)C(=O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H10BrNO/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,(H,15,16)
• InChIKey: SAGPZJDZARMYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-phenylbenzamide
• IUPAC Traditional name: 3-bromo-N-phenylbenzamide
• Synonyms: 3-Bromo-N-phenylbenzamide

Database IDs

• CAS Number: 63710-33-8
• MDL Number: MFCD00087947
• PubChem SID: 162040683
• PubChem CID: 853652

CALCULATED PROPERTIES

• Acid pKa: 12.029929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.833883
• LogD (pH = 7.4): 3.8338735
• Log P: 3.8338833
• Molar Refractivity: 69.2143 cm^3
• Polarizability: 25.654636 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant