N-(4-ethylphenyl)-3-methylbenzamide

• ChemBase ID: 301018
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: C(C)c1ccc(cc1)NC(=O)c1cc(ccc1)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H17NO/c1-3-13-7-9-15(10-8-13)17-16(18)14-6-4-5-12(2)11-14/h4-11H,3H2,1-2H3,(H,17,18)
• InChIKey: HSWQMZXFLQTWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(4-ethylphenyl)-3-methylbenzamide
• Synonyms: N-(4-Ethylphenyl)-3-methylbenzamide

Database IDs

• CAS Number: 346663-85-2
• MDL Number: MFCD00442028

CALCULATED PROPERTIES

• Acid pKa: 14.477344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.536542
• LogD (pH = 7.4): 4.536542
• Log P: 4.536542
• Molar Refractivity: 76.2749 cm^3
• Polarizability: 28.33512 Å^3
• Polar Surface Area: 29.1 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%