ethyl 2,2-dibromo-3-oxobutanoate

• ChemBase ID: 54047
• Molecular Formular: C6H8Br2O3
• Molecular Mass: 287.93392
• Monoisotopic Mass: 285.88401812
• SMILES: BrC(Br)(C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(Br)Br
• InChI: InChI=1S/C6H8Br2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3
• InChIKey: IITXNQIANVXHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dibromo-3-oxobutanoate
• IUPAC Traditional name: ethyl 2,2-dibromo-3-oxobutanoate
• Synonyms: 2,2-Dibromo-3-oxo-butyric acid ethyl ester

Database IDs

• MDL Number: MFCD11845706
• PubChem SID: 162058810
• PubChem CID: 11231534

CALCULATED PROPERTIES

• Acid pKa: 16.844173
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.911092
• LogD (pH = 7.4): 1.911092
• Log P: 1.911092
• Molar Refractivity: 47.6456 cm^3
• Polarizability: 18.765692 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%