4-tert-butylbenzamide

• ChemBase ID: 42990
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(=O)(c1ccc(C(C)(C)C)cc1)N
• Canonical SMILES: NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
• InChIKey: VIPMBJSGYWWHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzamide
• IUPAC Traditional name: 4-tert-butylbenzamide
• Synonyms: 4-(tert-Butyl)benzamide; 4-(tert-Butyl)benzenecarboxamide; 4-tert-Butylbenzamide; 4-叔丁基苯甲酰胺

Database IDs

• CAS Number: 56108-12-4
• MDL Number: MFCD00017139
• Beilstein Number: 2086692
• PubChem SID: 162047753
• PubChem CID: 92014

CALCULATED PROPERTIES

• Acid pKa: 14.717382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3689418
• LogD (pH = 7.4): 2.3689425
• Log P: 2.3689425
• Molar Refractivity: 53.8023 cm^3
• Polarizability: 20.448095 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-175°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95+%; 98%