N-(4-ethylphenyl)-2-methoxybenzamide

• ChemBase ID: 301068
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(C)c1ccc(cc1)NC(=O)c1c(cccc1)OC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C16H17NO2/c1-3-12-8-10-13(11-9-12)17-16(18)14-6-4-5-7-15(14)19-2/h4-11H,3H2,1-2H3,(H,17,18)
• InChIKey: WLRSWQTWFMCYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(4-ethylphenyl)-2-methoxybenzamide
• Synonyms: N-(4-Ethylphenyl)-2-methoxybenzamide

Database IDs

• CAS Number: 418777-17-0
• MDL Number: MFCD01152864

CALCULATED PROPERTIES

• Acid pKa: 13.589141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8654494
• LogD (pH = 7.4): 3.8654492
• Log P: 3.8654494
• Molar Refractivity: 77.6969 cm^3
• Polarizability: 29.066067 Å^3
• Polar Surface Area: 38.33 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%