Description

1,1,1-Trifluoro-4-iodobutane (CAS 461-17-6) is a high-purity fluorinated organic compound with the molecular formula C₄H₆F₃I. This specialized chemical features a trifluoromethyl group and an iodine substituent, making it a valuable intermediate in synthetic organic chemistry and pharmaceutical research. Its unique structure enables applications in nucleophilic substitution reactions, cross-coupling reactions, and as a building block for more complex fluorinated molecules. Available in various quantities, our product undergoes rigorous quality control to ensure consistency, with purity verified by GC-MS, NMR, and other analytical techniques. Suitable for research and industrial use, it is supplied in amber glass bottles under inert gas to maintain stability. Store in a cool, dry place away from light and moisture.

Properties

• CAS Number: 461-17-6
• Complexity: 58.8
• IUPAC Name: 1,1,1-trifluoro-4-iodo-butane
• InChI: InChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2
• InChI Key: LNDGACQEAYKNOI-UHFFFAOYSA-N
• Exact Mass: 237.94663
• Molecular Formula: C4H6F3I
• Molecular Weight: 237.99
• SMILES: C(CC(F)(F)F)CI
• Monoisotopic Mass: 237.94663
• Synonyms: 1,1,1-Trifluoro-4-iodobutane, 461-17-6, DTXSID80379443, DTXCID90330469, 610-281-7, 1-Iodo-4,4,4-trifluorobutane, 4,4,4-trifluoro-1-iodobutane, 4-iodo-1,1,1-trifluorobutane, 4,4,4-Trifluorobutyl iodide, MFCD00041543, Butane, 1,1,1-trifluoro-4-iodo-, C4H6F3I, 1,1,1-trifluoro-4-iodo-butane, 4,4,4-trifluorobutyliodide, SCHEMBL980219, SCHEMBL25288421, SCHEMBL27810631, 1-iodo-4,4,4-trifluoro-butane, SBB098875, AKOS003630693, AS-31128, SY013146, DB-001184, CS-0041662, NS00123223, T2529, EN300-7253554

Application

1,1,1-Trifluoro-4-iodobutane is widely used as a reagent in organic synthesis, particularly in the preparation of fluorinated compounds for pharmaceutical and agrochemical applications. Its iodine moiety allows for efficient participation in cross-coupling reactions, such as Suzuki or Heck couplings, to form carbon-carbon bonds. The trifluoromethyl group enhances metabolic stability and lipophilicity in drug discovery, making it valuable for medicinal chemistry. Researchers also employ it in the development of liquid crystals and specialty materials requiring fluorinated segments.

Safety and Hazards

GHS Hazard Statements

• H226 (12.5%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (12.5%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (87.5%)

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