Description

1,1,1,2,2-Pentafluoro-3-iodopropane (CAS No. 354-69-8) is a highly specialized fluorinated organic compound with the molecular formula C₃H₂F₅I. This iodine-substituted pentafluoropropane is a valuable intermediate in synthetic organic chemistry, particularly in the preparation of fluorinated compounds used in pharmaceuticals, agrochemicals, and advanced materials. Its unique structure, featuring a pentafluoroalkyl group and an iodine substituent, makes it an excellent candidate for nucleophilic substitution reactions, radical reactions, and as a building block for further functionalization. The compound is supplied as a high-purity liquid (typically >98% purity by GC) and should be stored under inert conditions to maintain stability. Due to its reactive iodine moiety, it is widely utilized in cross-coupling reactions and as a precursor for introducing fluorinated segments into complex molecules. Researchers appreciate its utility in creating compounds with enhanced lipophilicity and metabolic stability.

Properties

• CAS Number: 354-69-8
• Complexity: 94.9
• IUPAC Name: 1,1,1,2,2-pentafluoro-3-iodo-propane
• InChI: InChI=1S/C3H2F5I/c4-2(5,1-9)3(6,7)8/h1H2
• InChI Key: HENALDZJQYAUBN-UHFFFAOYSA-N
• Exact Mass: 259.91214
• Molecular Formula: C3H2F5I
• Molecular Weight: 259.94
• SMILES: C(C(C(F)(F)F)(F)F)I
• Monoisotopic Mass: 259.91214
• Synonyms: 354-69-8, 1,1,1,2,2-Pentafluoro-3-iodopropane, 2,2,3,3,3-Pentafluoropropyl iodide, Propane, 1,1,1,2,2-pentafluoro-3-iodo-, EINECS 206-568-8, NSC 141151, 206-568-8, 3-Iodo-1,1,1,2,2-pentafluoropropane, 1-IODO-2,2,3,3,3-PENTAFLUOROPROPANE, Pentafluoropropyl iodide, 1H,1H-Pentafluoropropyl iodide, MFCD00039405, NSC-141151, CF3CF2CH2I, 5YQ9ZAZ5P4, (Perfluoroethyl)methyl iodide, SCHEMBL506369, DTXSID5059870, 2,3,3,3-Pentafluoropropyl iodide, 1H,1H-Pentafluoro-n-propyl iodide, BBL103997, NSC141151, SBB102242, STL557807, AKOS016015377, FS-5887, Propane,1,1,2,2-pentafluoro-3-iodo-, 2,2,3,3,3-Pentafluoro-n-propyl iodide, 1,1,1,2,2-Pentafluoro-3-iodopropane #, DB-048821, NS00018971, 1,1,1,2,2-Pentafluoro-3-iodopropane, 96%, G77539

Application

1,1,1,2,2-Pentafluoro-3-iodopropane is primarily used as a key synthon in the synthesis of fluorinated pharmaceuticals and agrochemicals, where its pentafluoroalkyl group enhances bioavailability and chemical stability. It serves as a versatile intermediate in palladium-catalyzed cross-coupling reactions, such as the Heck and Suzuki reactions, enabling the introduction of fluorinated motifs into aromatic systems. Additionally, this compound is employed in materials science for the development of fluorinated polymers and surfactants with unique hydrophobic and oleophobic properties. Its reactivity with nucleophiles also makes it valuable for constructing complex fluorinated scaffolds in medicinal chemistry.

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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