4-chloro-N-[(4-chlorophenyl)methyl]-3-nitrobenzamide

• ChemBase ID: 299980
• Molecular Formular: C14H10Cl2N2O3
• Molecular Mass: 325.1468
• Monoisotopic Mass: 324.00684755
• SMILES: c1cc(ccc1CNC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H10Cl2N2O3/c15-11-4-1-9(2-5-11)8-17-14(19)10-3-6-12(16)13(7-10)18(20)21/h1-7H,8H2,(H,17,19)
• InChIKey: DVYSQHUTCKWIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4-chlorophenyl)methyl]-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-[(4-chlorophenyl)methyl]-3-nitrobenzamide
• Synonyms: 4-Chloro-N-(4-chlorobenzyl)-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00745937
• PubChem SID: 180685511
• PubChem CID: 690074

CALCULATED PROPERTIES

• Acid pKa: 13.0479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9201088
• LogD (pH = 7.4): 3.920108
• Log P: 3.9201088
• Molar Refractivity: 81.58 cm^3
• Polarizability: 30.331411 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%