4-ethylbenzamide

• ChemBase ID: 302081
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: CCc1ccc(cc1)C(=O)N
• Canonical SMILES: CCc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C9H11NO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
• InChIKey: YKFAFWKDOSYQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzamide
• IUPAC Traditional name: 4-ethylbenzamide
• Synonyms: 4-Ethylbenzamide; 4-乙基苯甲酰胺

Database IDs

• CAS Number: 33695-58-8
• MDL Number: MFCD00017616
• Beilstein Number: 2612833

CALCULATED PROPERTIES

• Acid pKa: 14.771227
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7818754
• LogD (pH = 7.4): 1.7818762
• Log P: 1.7818762
• Molar Refractivity: 44.7786 cm^3
• Polarizability: 16.762564 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-166°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%