2-chloro-4-nitro-N-phenylbenzamide

• ChemBase ID: 300772
• Molecular Formular: C13H9ClN2O3
• Molecular Mass: 276.67516
• Monoisotopic Mass: 276.03016984
• SMILES: c1ccc(cc1)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1Cl)[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C13H9ClN2O3/c14-12-8-10(16(18)19)6-7-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
• InChIKey: HKFKBQGYOFOVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitro-N-phenylbenzamide
• IUPAC Traditional name: 2-chloro-4-nitro-N-phenylbenzamide
• Synonyms: 2-Chloro-4-nitro-N-phenylbenzamide

Database IDs

• CAS Number: 71501-31-0
• EC Number: 237-560-4
• MDL Number: MFCD00017012

CALCULATED PROPERTIES

• Acid pKa: 11.62678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6091592
• LogD (pH = 7.4): 3.609135
• Log P: 3.6091595
• Molar Refractivity: 73.721 cm^3
• Polarizability: 26.736893 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%