4-butylbenzamide

• ChemBase ID: 87027
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: O=C(c1ccc(cc1)CCCC)N
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C11H15NO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H2,12,13)
• InChIKey: KFINRIKJBULSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzamide
• IUPAC Traditional name: 4-butylbenzamide; 丁苯柳胺
• Synonyms: 4-butylbenzamide; 4-n-Butylbenzamide; 4-正丁基苯甲酰胺

Database IDs

• CAS Number: 107377-07-1
• MDL Number: MFCD00221466
• PubChem SID: 162074143
• PubChem CID: 2801458

CALCULATED PROPERTIES

• Acid pKa: 14.76313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6710129
• LogD (pH = 7.4): 2.6710136
• Log P: 2.6710136
• Molar Refractivity: 53.9806 cm^3
• Polarizability: 20.449566 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%