N-(4-bromo-2-chlorophenyl)-4-chlorobenzamide

• ChemBase ID: 301013
• Molecular Formular: C13H8BrCl2NO
• Molecular Mass: 345.01872
• Monoisotopic Mass: 342.91663124
• SMILES: c1cc(ccc1C(=O)Nc1ccc(cc1Cl)Br)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C13H8BrCl2NO/c14-9-3-6-12(11(16)7-9)17-13(18)8-1-4-10(15)5-2-8/h1-7H,(H,17,18)
• InChIKey: GPYUKIWLNSSTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-chlorophenyl)-4-chlorobenzamide
• IUPAC Traditional name: N-(4-bromo-2-chlorophenyl)-4-chlorobenzamide
• Synonyms: N-(4-Bromo-2-chlorophenyl)-4-chlorobenzamide

Database IDs

• CAS Number: 898648-07-2
• MDL Number: MFCD04805150

CALCULATED PROPERTIES

• Acid pKa: 12.54808
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0419726
• LogD (pH = 7.4): 5.04197
• Log P: 5.0419726
• Molar Refractivity: 78.8239 cm^3
• Polarizability: 29.564121 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

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%