N-(2-chlorophenyl)-3,5-dinitrobenzamide

• ChemBase ID: 301089
• Molecular Formular: C13H8ClN3O5
• Molecular Mass: 321.67272
• Monoisotopic Mass: 321.01524805
• SMILES: c1ccc(c(c1)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Cl
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1Cl
• InChI: InChI=1S/C13H8ClN3O5/c14-11-3-1-2-4-12(11)15-13(18)8-5-9(16(19)20)7-10(6-8)17(21)22/h1-7H,(H,15,18)
• InChIKey: VILQMPIMEJDIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3,5-dinitrobenzamide
• Synonyms: N-(2-Chlorophenyl)-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00407956

CALCULATED PROPERTIES

• Acid pKa: 10.591362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5491402
• LogD (pH = 7.4): 3.5488782
• Log P: 3.5491438
• Molar Refractivity: 81.0457 cm^3
• Polarizability: 28.733719 Å^3
• Polar Surface Area: 120.74 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%