tert-butyl 3-bromo-2-oxopropanoate

• ChemBase ID: 799729
• Molecular Formular: C7H11BrO3
• Molecular Mass: 223.06444
• Monoisotopic Mass: 221.98915621
• SMILES: C(=O)(C(=O)CBr)OC(C)(C)C
• Canonical SMILES: BrCC(=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C7H11BrO3/c1-7(2,3)11-6(10)5(9)4-8/h4H2,1-3H3
• InChIKey: FLTKVDFSOLXYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-2-oxopropanoate
• IUPAC Traditional name: tert-butyl 3-bromo-2-oxopropanoate
• Synonyms: tert-butyl 3-bromo-2-oxopropanoate

Database IDs

• CAS Number: 16754-73-7

CALCULATED PROPERTIES

• Acid pKa: 14.927038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2219
• LogD (pH = 7.4): 2.2219
• Log P: 2.2219
• Molar Refractivity: 44.3011 cm^3
• Polarizability: 17.415678 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true