2-bromo-N-tert-butylbenzamide

• ChemBase ID: 796312
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: c1(c(cccc1)Br)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1ccccc1Br)NC(C)(C)C
• InChI: InChI=1S/C11H14BrNO/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12/h4-7H,1-3H3,(H,13,14)
• InChIKey: TVNDQPPEFATMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-tert-butylbenzamide
• IUPAC Traditional name: 2-bromo-N-tert-butylbenzamide
• Synonyms: 2-BroMo-N-(tert-butyl)benzaMide

Database IDs

• CAS Number: 168265-57-4

CALCULATED PROPERTIES

• Acid pKa: 13.842918
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8702743
• LogD (pH = 7.4): 2.8702743
• Log P: 2.8702745
• Molar Refractivity: 61.4615 cm^3
• Polarizability: 23.29834 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%