2-chloro-N-(3-chlorophenyl)-4-nitrobenzamide

• ChemBase ID: 300164
• Molecular Formular: C13H8Cl2N2O3
• Molecular Mass: 311.12022
• Monoisotopic Mass: 309.99119749
• SMILES: c1cc(cc(c1)Cl)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cccc(c1)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H8Cl2N2O3/c14-8-2-1-3-9(6-8)16-13(18)11-5-4-10(17(19)20)7-12(11)15/h1-7H,(H,16,18)
• InChIKey: RXNGJKRQRGSFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chlorophenyl)-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-(3-chlorophenyl)-4-nitrobenzamide
• Synonyms: 2-Chloro-N-(3-chlorophenyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00703771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.213203
• LogD (pH = 7.4): 4.2131147
• Log P: 4.2132044
• Molar Refractivity: 78.5258 cm^3
• Polarizability: 28.668922 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.063833

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%