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

• ChemBase ID: 301295
• Molecular Formular: C13H8Cl2N2O3
• Molecular Mass: 311.12022
• Monoisotopic Mass: 309.99119749
• SMILES: c1cc(ccc1C(=O)Nc1ccc(c(c1)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H8Cl2N2O3/c14-11-6-3-9(7-12(11)15)16-13(18)8-1-4-10(5-2-8)17(19)20/h1-7H,(H,16,18)
• InChIKey: YZXYULSZFMEWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-4-nitrobenzamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-4-nitrobenzamide
• Synonyms: N-(3,4-Dichlorophenyl)-4-nitrobenzamide

Database IDs

• CAS Number: 10282-59-4
• MDL Number: MFCD00427499

CALCULATED PROPERTIES

• Acid pKa: 11.745629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.213204
• LogD (pH = 7.4): 4.2131853
• Log P: 4.2132044
• Molar Refractivity: 78.5258 cm^3
• Polarizability: 28.675299 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%