3-bromo-N-tert-butylbenzamide

• ChemBase ID: 75582
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: N(C(C)(C)C)C(=O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C11H14BrNO/c1-11(2,3)13-10(14)8-5-4-6-9(12)7-8/h4-7H,1-3H3,(H,13,14)
• InChIKey: RCANCXBUPLNOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-tert-butylbenzamide
• IUPAC Traditional name: 3-bromo-N-tert-butylbenzamide
• Synonyms: 3-Bromo-N-(tert-butyl)benzamide 97%

Database IDs

• CAS Number: 42498-39-5
• MDL Number: MFCD00751498
• PubChem SID: 162040500
• PubChem CID: 603211

CALCULATED PROPERTIES

• Acid pKa: 14.872077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.870274
• LogD (pH = 7.4): 2.8702745
• Log P: 2.8702745
• Molar Refractivity: 61.4615 cm^3
• Polarizability: 23.295538 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant