N-ethyl-4-(hydroxymethyl)benzamide

• ChemBase ID: 301070
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CCNC(=O)c1ccc(cc1)CO
• Canonical SMILES: CCNC(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C10H13NO2/c1-2-11-10(13)9-5-3-8(7-12)4-6-9/h3-6,12H,2,7H2,1H3,(H,11,13)
• InChIKey: JWYCRYKQKQYVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-ethyl-4-(hydroxymethyl)benzamide
• Synonyms: N-Ethyl-4-methoxybenzamide

Database IDs

• CAS Number: 7403-41-0
• MDL Number: MFCD01211881

CALCULATED PROPERTIES

• Acid pKa: 14.604092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6370202
• LogD (pH = 7.4): 0.63702035
• Log P: 0.63702035
• Molar Refractivity: 51.5976 cm^3
• Polarizability: 19.298155 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• 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%