N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide

• ChemBase ID: 300797
• Molecular Formular: C14H10ClN3O5
• Molecular Mass: 335.6993
• Monoisotopic Mass: 335.03089812
• SMILES: Cc1ccc(cc1Cl)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C14H10ClN3O5/c1-8-2-3-10(6-13(8)15)16-14(19)9-4-11(17(20)21)7-12(5-9)18(22)23/h2-7H,1H3,(H,16,19)
• InChIKey: FPWRPEFGPVSSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
• Synonyms: N-(3-Chloro-4-methylphenyl)-3,5-dinitrobenzamide

Database IDs

• CAS Number: 73544-80-6
• MDL Number: MFCD00094537

CALCULATED PROPERTIES

• Acid pKa: 11.149815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0625644
• LogD (pH = 7.4): 4.062492
• Log P: 4.062565
• Molar Refractivity: 86.0869 cm^3
• Polarizability: 30.467852 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%