2-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide

• ChemBase ID: 299949
• Molecular Formular: C15H13ClN2O4
• Molecular Mass: 320.72772
• Monoisotopic Mass: 320.05638459
• SMILES: COc1ccc(cc1)CNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H13ClN2O4/c1-22-12-5-2-10(3-6-12)9-17-15(19)13-7-4-11(18(20)21)8-14(13)16/h2-8H,9H2,1H3,(H,17,19)
• InChIKey: YHIOQNNSCFONCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
• Synonyms: 2-Chloro-N-(4-methoxybenzyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD01188673
• PubChem SID: 180685480
• PubChem CID: 3650084

CALCULATED PROPERTIES

• Acid pKa: 12.718844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.158393
• LogD (pH = 7.4): 3.158391
• Log P: 3.158393
• Molar Refractivity: 83.2384 cm^3
• Polarizability: 30.936523 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• 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%