4-(bromomethyl)-N-phenylbenzamide

• ChemBase ID: 238359
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: C(=O)(Nc1ccccc1)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H12BrNO/c15-10-11-6-8-12(9-7-11)14(17)16-13-4-2-1-3-5-13/h1-9H,10H2,(H,16,17)
• InChIKey: BXQOVYZEWIPIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-N-phenylbenzamide
• IUPAC Traditional name: 4-(bromomethyl)-N-phenylbenzamide
• Synonyms: 4-(bromomethyl)-N-phenylbenzamide

Database IDs

• MDL Number: MFCD06655146
• PubChem SID: 164294269
• PubChem CID: 3815818

CALCULATED PROPERTIES

• Acid pKa: 12.135574
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.837868
• LogD (pH = 7.4): 3.8378603
• Log P: 3.837868
• Molar Refractivity: 74.4419 cm^3
• Polarizability: 27.38656 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.432

Product Information

• Purity: 95%