Description

1-Bromo-3,3,4,4,4-pentafluorobutan-2-one (CAS No. 92737-01-4) is a highly specialized fluorinated organic compound with the molecular formula C₄H₂BrF₅O. This halogenated ketone features a unique pentafluorinated butanone backbone with a bromine substituent at the 1-position, making it a valuable building block for advanced synthetic chemistry applications. The compound’s high degree of fluorination imparts exceptional stability and reactivity, particularly in nucleophilic substitution reactions. With a molecular weight of 244.96 g/mol, this reagent is supplied as a high-purity liquid suitable for use in pharmaceutical intermediates, agrochemical synthesis, and materials science research. Its IUPAC name is 1-bromo-3,3,4,4,4-pentafluorobutan-2-one, and it is classified under EC Number 679-277-0. Proper handling under inert atmosphere is recommended due to its moisture-sensitive nature.

Properties

• CAS Number: 92737-01-4
• Complexity: 162
• IUPAC Name: 1-bromo-3,3,4,4,4-pentafluoro-butan-2-one
• InChI: InChI=1S/C4H2BrF5O/c5-1-2(11)3(6,7)4(8,9)10/h1H2
• InChI Key: HHGIRNBWKHUFNA-UHFFFAOYSA-N
• Exact Mass: 239.92092
• Molecular Formula: C4H2BrF5O
• Molecular Weight: 240.95
• SMILES: C(C(=O)C(C(F)(F)F)(F)F)Br
• Topological: 17.1
• Monoisotopic Mass: 239.92092
• Synonyms: 92737-01-4, 1-bromo-3,3,4,4,4-pentafluorobutan-2-one, DTXSID40371302, DTXCID60322336, 679-277-0, 1-Bromo-3,3,4,4,4-pentafluoro-2-butanone, 2-Butanone, 1-bromo-3,3,4,4,4-pentafluoro-, MFCD00041447, SCHEMBL1826109, SBB099355, AKOS015836026, FB85590, 1-Bromo-3,3,4,4,4-pentafluorobutanone, BS-22691, DB-057325, ST51040143, 2-Butanone,1-bromo-3,3,4,4,4-pentafluoro-, 1-Bromo-3,3,4,4,4-pentafluoro-2-butanone, AldrichCPR

Application

1-Bromo-3,3,4,4,4-pentafluorobutan-2-one serves as a key fluorinated synthon in pharmaceutical research, particularly for introducing pentafluorinated motifs into drug candidates. Its reactive bromine moiety enables cross-coupling reactions in palladium-catalyzed transformations, while the electron-withdrawing fluorine atoms enhance the electrophilicity of the carbonyl group for nucleophilic additions. This compound finds utility in the synthesis of fluorinated liquid crystals and specialty polymers where its unique electronic properties can modify material characteristics. Researchers also employ it as a precursor for bioactive molecule development in agrochemical applications.

Safety and Hazards

GHS Hazard Statements

• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (100%)

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