4-chloro-N-(4-methoxyphenyl)-3-nitrobenzamide

• ChemBase ID: 300288
• Molecular Formular: C14H11ClN2O4
• Molecular Mass: 306.70114
• Monoisotopic Mass: 306.04073452
• SMILES: COc1ccc(cc1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H11ClN2O4/c1-21-11-5-3-10(4-6-11)16-14(18)9-2-7-12(15)13(8-9)17(19)20/h2-8H,1H3,(H,16,18)
• InChIKey: IBBNYLIVDFXAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-methoxyphenyl)-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-(4-methoxyphenyl)-3-nitrobenzamide
• Synonyms: 4-Chloro-N-(4-methoxyphenyl)-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00406244

CALCULATED PROPERTIES

• Acid pKa: 12.030232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.451488
• LogD (pH = 7.4): 3.4514785
• Log P: 3.4514883
• Molar Refractivity: 80.1842 cm^3
• Polarizability: 29.29979 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%