N-[(4-bromophenyl)methyl]-4-(hydroxymethyl)benzamide

• ChemBase ID: 300907
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: c1cc(ccc1CNC(=O)c1ccc(cc1)CO)Br
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1ccc(cc1)Br
• InChI: InChI=1S/C15H14BrNO2/c16-14-7-3-11(4-8-14)9-17-15(19)13-5-1-12(10-18)2-6-13/h1-8,18H,9-10H2,(H,17,19)
• InChIKey: SJXXKDYMHCFDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromophenyl)methyl]-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-[(4-bromophenyl)methyl]-4-(hydroxymethyl)benzamide
• Synonyms: N-(4-Bromobenzyl)-4-methoxybenzamide

Database IDs

• CAS Number: 281668-93-7
• MDL Number: MFCD16386280

CALCULATED PROPERTIES

• Acid pKa: 14.216634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.773438
• LogD (pH = 7.4): 2.773438
• Log P: 2.7734382
• Molar Refractivity: 79.0844 cm^3
• Polarizability: 29.797508 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• 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%