N-(2-ethoxyphenyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 300981
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: CCOc1ccccc1NC(=O)c1ccc(cc1)CO
• Canonical SMILES: CCOc1ccccc1NC(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C16H17NO3/c1-2-20-15-6-4-3-5-14(15)17-16(19)13-9-7-12(11-18)8-10-13/h3-10,18H,2,11H2,1H3,(H,17,19)
• InChIKey: FXIXALXXPVYMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-(2-Ethoxyphenyl)-4-methoxybenzamide

Database IDs

• CAS Number: 303795-58-6
• MDL Number: MFCD00522613

CALCULATED PROPERTIES

• Acid pKa: 13.6013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4969175
• LogD (pH = 7.4): 2.4969172
• Log P: 2.4969175
• Molar Refractivity: 79.6192 cm^3
• Polarizability: 29.748508 Å^3
• Polar Surface Area: 58.56 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%