tert-butyl N-[4-(2-bromoacetyl)phenyl]carbamate

• ChemBase ID: 812863
• Molecular Formular: C13H16BrNO3
• Molecular Mass: 314.17504
• Monoisotopic Mass: 313.03135538
• SMILES: N(c1ccc(cc1)C(=O)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16BrNO3/c1-13(2,3)18-12(17)15-10-6-4-9(5-7-10)11(16)8-14/h4-7H,8H2,1-3H3,(H,15,17)
• InChIKey: MNEQGZINEZEYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(2-bromoacetyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(2-bromoacetyl)phenyl]carbamate
• Synonyms: N-BOC-4-(2-BROMO-ACETYL)-ANILINE

Database IDs

• CAS Number: 885269-70-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1646936
• LogD (pH = 7.4): 3.1646917
• Log P: 3.1646936
• Molar Refractivity: 74.4897 cm^3
• Polarizability: 27.920956 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.747531

PROPERTIES

Product Information

• Purity: 98%