4-(chloromethyl)-N-[(4-chlorophenyl)methyl]benzamide

• ChemBase ID: 300227
• Molecular Formular: C15H13Cl2NO
• Molecular Mass: 294.17582
• Monoisotopic Mass: 293.0374194
• SMILES: Clc1ccc(CNC(=O)c2ccc(cc2)CCl)cc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H13Cl2NO/c16-9-11-1-5-13(6-2-11)15(19)18-10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19)
• InChIKey: JOAZYMVWPWNEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-[(4-chlorophenyl)methyl]benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-[(4-chlorophenyl)methyl]benzamide
• Synonyms: N-(4-Chlorobenzyl)-4-(chloromethyl)benzamide

Database IDs

• MDL Number: MFCD12652594

CALCULATED PROPERTIES

• Acid pKa: 13.865048
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.963322
• LogD (pH = 7.4): 3.963322
• Log P: 3.9633222
• Molar Refractivity: 79.3174 cm^3
• Polarizability: 30.117865 Å^3
• Polar Surface Area: 29.1 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%