ethyl 2,2-dibromo-4,4,4-trifluoro-3-oxobutanoate

• ChemBase ID: 96415
• Molecular Formular: C6H5Br2F3O3
• Molecular Mass: 341.9053096
• Monoisotopic Mass: 339.85575268
• SMILES: FC(C(=O)C(C(=O)OCC)(Br)Br)(F)F
• Canonical SMILES: CCOC(=O)C(C(=O)C(F)(F)F)(Br)Br
• InChI: InChI=1S/C6H5Br2F3O3/c1-2-14-4(13)5(7,8)3(12)6(9,10)11/h2H2,1H3
• InChIKey: LMCIVMXOGHQNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dibromo-4,4,4-trifluoro-3-oxobutanoate
• IUPAC Traditional name: ethyl 2,2-dibromo-4,4,4-trifluoro-3-oxobutanoate
• Synonyms: Ethyl trifluoroacetyldibromoacetate

Database IDs

• CAS Number: 382-40-1
• MDL Number: MFCD07784253
• PubChem SID: 162083064
• PubChem CID: 13280796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9758012
• LogD (pH = 7.4): 2.9758012
• Log P: 2.9758012
• Molar Refractivity: 48.6558 cm^3
• Polarizability: 18.883823 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable