N-[(4-bromophenyl)methyl]-4-chlorobenzamide

• ChemBase ID: 300968
• Molecular Formular: C14H11BrClNO
• Molecular Mass: 324.60024
• Monoisotopic Mass: 322.97125366
• SMILES: c1cc(ccc1CNC(=O)c1ccc(cc1)Cl)Br
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCc1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrClNO/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(16)8-4-11/h1-8H,9H2,(H,17,18)
• InChIKey: QAKLFFYRYQHLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1306629-10-6
• MDL Number: MFCD13481960

CALCULATED PROPERTIES

• Acid pKa: 13.59382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1448326
• LogD (pH = 7.4): 4.144832
• Log P: 4.1448326
• Molar Refractivity: 77.0733 cm^3
• Polarizability: 29.244932 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%