N-(2-bromophenyl)-4-(chloromethyl)benzamide

• ChemBase ID: 301633
• Molecular Formular: C14H11BrClNO
• Molecular Mass: 324.60024
• Monoisotopic Mass: 322.97125366
• SMILES: Brc1c(cccc1)NC(=O)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C14H11BrClNO/c15-12-3-1-2-4-13(12)17-14(18)11-7-5-10(9-16)6-8-11/h1-8H,9H2,(H,17,18)
• InChIKey: HMEATFVAXCODHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-4-(chloromethyl)benzamide
• IUPAC Traditional name: N-(2-bromophenyl)-4-(chloromethyl)benzamide
• Synonyms: N-(2-Bromophenyl)-4-(chloromethyl)benzamide

Database IDs

• MDL Number: MFCD11544463

CALCULATED PROPERTIES

• Acid pKa: 13.393982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4211254
• LogD (pH = 7.4): 4.421125
• Log P: 4.4211254
• Molar Refractivity: 79.0812 cm^3
• Polarizability: 29.371353 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%