4-chloro-3-nitro-N-phenylbenzamide

• ChemBase ID: 300885
• Molecular Formular: C13H9ClN2O3
• Molecular Mass: 276.67516
• Monoisotopic Mass: 276.03016984
• SMILES: c1ccc(cc1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccccc1
• InChI: InChI=1S/C13H9ClN2O3/c14-11-7-6-9(8-12(11)16(18)19)13(17)15-10-4-2-1-3-5-10/h1-8H,(H,15,17)
• InChIKey: MPSDMWLZVDJFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N-phenylbenzamide
• IUPAC Traditional name: 4-chloro-3-nitro-N-phenylbenzamide
• Synonyms: 4-Chloro-3-nitro-N-phenylbenzamide

Database IDs

• CAS Number: 41614-16-8
• EC Number: 255-463-3
• MDL Number: MFCD00016988

CALCULATED PROPERTIES

• Acid pKa: 12.176938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6091595
• LogD (pH = 7.4): 3.6091526
• Log P: 3.6091595
• Molar Refractivity: 73.721 cm^3
• Polarizability: 26.752317 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: 是
• 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%