4-(chloromethyl)-N-(2,3-dichlorophenyl)benzamide

• ChemBase ID: 301491
• Molecular Formular: C14H10Cl3NO
• Molecular Mass: 314.5943
• Monoisotopic Mass: 312.98279699
• SMILES: ClCc1ccc(C(=O)Nc2c(c(ccc2)Cl)Cl)cc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H10Cl3NO/c15-8-9-4-6-10(7-5-9)14(19)18-12-3-1-2-11(16)13(12)17/h1-7H,8H2,(H,18,19)
• InChIKey: MKSNKCZECVBZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(2,3-dichlorophenyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(2,3-dichlorophenyl)benzamide
• Synonyms: 4-Chloromethyl-N-(2,3-dichlorophenyl)benzamide

Database IDs

• MDL Number: MFCD12568428

CALCULATED PROPERTIES

• Acid pKa: 12.741766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.860462
• LogD (pH = 7.4): 4.8604603
• Log P: 4.860462
• Molar Refractivity: 81.068 cm^3
• Polarizability: 30.414272 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%