2-chloro-N-[2-(hydroxymethyl)-5-methoxyphenyl]-4-nitrobenzamide

• ChemBase ID: 300228
• Molecular Formular: C15H13ClN2O5
• Molecular Mass: 336.72712
• Monoisotopic Mass: 336.05129921
• SMILES: COc1ccc(c(c1)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-])CO
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-])CO
• InChI: InChI=1S/C15H13ClN2O5/c1-23-11-4-2-9(8-19)14(7-11)17-15(20)12-5-3-10(18(21)22)6-13(12)16/h2-7,19H,8H2,1H3,(H,17,20)
• InChIKey: SCWUQERMAUCFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(hydroxymethyl)-5-methoxyphenyl]-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-[2-(hydroxymethyl)-5-methoxyphenyl]-4-nitrobenzamide
• Synonyms: 2-Chloro-N-(2,5-dimethoxyphenyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00686781

CALCULATED PROPERTIES

• Acid pKa: 10.948225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6841369
• LogD (pH = 7.4): 2.6840217
• Log P: 2.6841385
• Molar Refractivity: 87.0001 cm^3
• Polarizability: 31.777876 Å^3
• Polar Surface Area: 104.38 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%