2-chloro-N-(2,4-dimethoxyphenyl)-4-nitrobenzamide

• ChemBase ID: 301127
• Molecular Formular: C15H13ClN2O5
• Molecular Mass: 336.72712
• Monoisotopic Mass: 336.05129921
• SMILES: COc1ccc(c(c1)OC)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H13ClN2O5/c1-22-10-4-6-13(14(8-10)23-2)17-15(19)11-5-3-9(18(20)21)7-12(11)16/h3-8H,1-2H3,(H,17,19)
• InChIKey: ICZNZVKLSQHGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-dimethoxyphenyl)-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-(2,4-dimethoxyphenyl)-4-nitrobenzamide
• Synonyms: 2-Chloro-N-(2,4-dimethoxyphenyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00495120

CALCULATED PROPERTIES

• Acid pKa: 11.008849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2938156
• LogD (pH = 7.4): 3.2937155
• Log P: 3.293817
• Molar Refractivity: 86.6474 cm^3
• Polarizability: 31.837475 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• 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%