Description

1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene (CAS No. 128454-94-4) is a highly fluorinated bromoalkene with the molecular formula C₈H₂BrF₁₃. This specialized organofluorine compound features a unique structure with multiple trifluoromethyl groups and a reactive bromine substituent, making it a valuable intermediate in advanced synthetic chemistry. Its high fluorine content imparts exceptional thermal stability, chemical inertness, and lipophobicity, properties that are particularly sought after in the development of fluorinated materials and pharmaceuticals. The compound is supplied as a high-purity liquid (verify physical state) suitable for research and industrial applications. Proper handling under inert atmosphere is recommended due to potential sensitivity to moisture and air.

Key specifications include:

• CAS Registry: 128454-94-4
• Molecular Weight: 423.09 g/mol
• IUPAC Name: 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
• Synonyms: DTXSID00371287, DTXCID10322321, DB-363453

This product is intended for research purposes only and should be handled by qualified professionals with appropriate safety measures, including fume hood use and personal protective equipment.

Properties

• CAS Number: 128454-94-4
• Complexity: 409
• IUPAC Name: 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
• InChI: InChI=1S/C8H2BrF13/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H
• InChI Key: KVLSPRHWDKLGCE-UHFFFAOYSA-N
• Exact Mass: 423.91323
• Molecular Formula: C8H2BrF13
• Molecular Weight: 424.98
• SMILES: C(=CBr)C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• Monoisotopic Mass: 423.91323
• Synonyms: 128454-94-4, 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene, DTXSID00371287, DTXCID10322321, DB-363453, NS00108785, 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)-1-hexene

Application

This fluorinated bromoalkene serves as a versatile building block in organofluorine chemistry, particularly for the synthesis of complex fluorinated compounds with potential applications in pharmaceuticals, agrochemicals, and advanced materials. Its reactive bromine moiety enables participation in cross-coupling reactions, while the electron-withdrawing fluorinated groups make it valuable for developing compounds with enhanced metabolic stability. Researchers may employ this intermediate in the creation of novel fluorinated liquid crystals or specialty polymers with unique surface properties. The compound’s structural features also make it interesting for investigating structure-activity relationships in medicinal chemistry programs targeting fluorine-containing drug candidates.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.