N-(2-ethylphenyl)acetamide

• ChemBase ID: 88974
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N(c1c(cccc1)CC)C(=O)C
• Canonical SMILES: CCc1ccccc1NC(=O)C
• InChI: InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
• InChIKey: ZXOVAGUQXNXKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)acetamide
• IUPAC Traditional name: 2-ethylacetanilide
• Synonyms: 2-Ethylacetanilide 98%

Database IDs

• CAS Number: 3309-65-6
• MDL Number: MFCD00034589
• PubChem SID: 162075860
• PubChem CID: 36332

CALCULATED PROPERTIES

• Acid pKa: 14.466853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1689463
• LogD (pH = 7.4): 2.1689463
• Log P: 2.1689463
• Molar Refractivity: 50.5632 cm^3
• Polarizability: 18.816032 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• Storage Warning: Irritant