N-[(4-bromophenyl)methyl]-3-methylbenzamide

• ChemBase ID: 300368
• Molecular Formular: C15H14BrNO
• Molecular Mass: 304.18176
• Monoisotopic Mass: 303.02587607
• SMILES: Cc1cccc(c1)C(=O)NCc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)CNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C15H14BrNO/c1-11-3-2-4-13(9-11)15(18)17-10-12-5-7-14(16)8-6-12/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: HTAWXVXOQOGAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromophenyl)methyl]-3-methylbenzamide
• IUPAC Traditional name: N-[(4-bromophenyl)methyl]-3-methylbenzamide
• Synonyms: N-(4-Bromobenzyl)-3-methylbenzamide

Database IDs

• CAS Number: 1291773-90-4
• MDL Number: MFCD13481969

CALCULATED PROPERTIES

• Acid pKa: 15.0533285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.054209
• LogD (pH = 7.4): 4.054209
• Log P: 4.054209
• Molar Refractivity: 77.3097 cm^3
• Polarizability: 29.062735 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• 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%