4-chloro-N-(2,3-dichlorophenyl)-3-nitrobenzamide

• ChemBase ID: 300567
• Molecular Formular: C13H7Cl3N2O3
• Molecular Mass: 345.56528
• Monoisotopic Mass: 343.95222513
• SMILES: c1cc(c(c(c1)Cl)Cl)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C13H7Cl3N2O3/c14-8-5-4-7(6-11(8)18(20)21)13(19)17-10-3-1-2-9(15)12(10)16/h1-6H,(H,17,19)
• InChIKey: VGOOYJLWZFNZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00585123

CALCULATED PROPERTIES

• Acid pKa: 10.745839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8172464
• LogD (pH = 7.4): 4.817063
• Log P: 4.817249
• Molar Refractivity: 83.3306 cm^3
• Polarizability: 30.67435 Å^3
• Polar Surface Area: 74.92 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%