2-chloro-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide

• ChemBase ID: 301059
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: COc1ccc(c(c1)NC(=O)c1ccccc1Cl)CO
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1ccccc1Cl)CO
• InChI: InChI=1S/C15H14ClNO3/c1-20-11-7-6-10(9-18)14(8-11)17-15(19)12-4-2-3-5-13(12)16/h2-8,18H,9H2,1H3,(H,17,19)
• InChIKey: NESFIEFVSDAVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 196938-30-4
• MDL Number: MFCD00095371

CALCULATED PROPERTIES

• Acid pKa: 12.716495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7441542
• LogD (pH = 7.4): 2.7441523
• Log P: 2.7441542
• Molar Refractivity: 79.6754 cm^3
• Polarizability: 29.808088 Å^3
• Polar Surface Area: 58.56 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%