N-tert-butylbenzamide

• ChemBase ID: 302093
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: CC(C)(C)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2,3)12-10(13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
• InChIKey: HYWWTHOGCJXTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylbenzamide
• IUPAC Traditional name: N-tert-butylbenzamide
• Synonyms: N-tert-Butylbenzamide; N-叔丁基苯酰胺

Database IDs

• CAS Number: 5894-65-5
• MDL Number: MFCD00041337
• Beilstein Number: 2042391

CALCULATED PROPERTIES

• Acid pKa: 15.207148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1015217
• LogD (pH = 7.4): 2.1015217
• Log P: 2.1015217
• Molar Refractivity: 53.8387 cm^3
• Polarizability: 20.52886 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%