N-[(4-bromophenyl)methyl]-2-methoxybenzamide

• ChemBase ID: 300771
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: COc1ccccc1C(=O)NCc1ccc(cc1)Br
• Canonical SMILES: COc1ccccc1C(=O)NCc1ccc(cc1)Br
• InChI: InChI=1S/C15H14BrNO2/c1-19-14-5-3-2-4-13(14)15(18)17-10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: YLBPDHZRDAOTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromophenyl)methyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[(4-bromophenyl)methyl]-2-methoxybenzamide
• Synonyms: N-(4-Bromobenzyl)-2-methoxybenzamide

Database IDs

• CAS Number: 1282805-05-3
• MDL Number: MFCD16386279

CALCULATED PROPERTIES

• Acid pKa: 14.121961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3831167
• LogD (pH = 7.4): 3.3831165
• Log P: 3.3831167
• Molar Refractivity: 78.7317 cm^3
• Polarizability: 29.858807 Å^3
• Polar Surface Area: 38.33 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%