4-bromo-N-tert-butylbenzamide

• ChemBase ID: 75584
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: N(C(C)(C)C)C(=O)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)NC(C)(C)C
• InChI: InChI=1S/C11H14BrNO/c1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h4-7H,1-3H3,(H,13,14)
• InChIKey: FZMGMDLGMVXWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-tert-butylbenzamide
• IUPAC Traditional name: 4-bromo-N-tert-butylbenzamide
• Synonyms: 4-Bromo-N-tert-butylbenzamide; 4-Bromo-N-(tert-butyl)benzamide 98%

Database IDs

• CAS Number: 42498-38-4
• MDL Number: MFCD00462539
• PubChem SID: 162040502
• PubChem CID: 603258

CALCULATED PROPERTIES

• Acid pKa: 14.998968
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8702743
• LogD (pH = 7.4): 2.8702745
• Log P: 2.8702745
• Molar Refractivity: 61.4615 cm^3
• Polarizability: 23.295334 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%