Description

4-Fluoro-1-iodo-2-methylbenzene (CAS No. 66256-28-8) is a high-purity halogenated aromatic compound with the molecular formula C₇H₆FI. This organoiodine derivative features a fluorine substituent at the para position and a methyl group at the ortho position relative to the iodine atom, offering unique reactivity for cross-coupling reactions such as Suzuki-Miyaura and Negishi couplings. Its crystalline solid form (typically white to off-white) and well-defined structure (IUPAC: 4-fluoro-1-iodo-2-methylbenzene) make it ideal for pharmaceutical intermediates, agrochemical synthesis, and materials science research. Packaged under inert gas to ensure stability, this compound is characterized by GC/MS, ¹H/¹³C NMR, and elemental analysis. Available in research (1g, 5g) and bulk quantities (100g+) with ≥98% purity by HPLC.

Properties

• CAS Number: 66256-28-8
• Complexity: 94.9
• IUPAC Name: 4-fluoro-1-iodo-2-methyl-benzene
• InChI: InChI=1S/C7H6FI/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChI Key: VWBMDRDQJLUMMS-UHFFFAOYSA-N
• Exact Mass: 235.94983
• Molecular Formula: C7H6FI
• Molecular Weight: 236.02
• SMILES: CC1=C(C=CC(=C1)F)I
• Monoisotopic Mass: 235.94983
• Synonyms: 4-fluoro-1-iodo-2-methylbenzene, 66256-28-8, DTXSID50951179, DTXCID501379310, 613-917-1, 5-fluoro-2-iodotoluene, Benzene, 4-fluoro-1-iodo-2-methyl-, 4-fluoro-1-iodo-2-methyl-benzene, MFCD00039397, 2-Iodo-5-fluorotoluene, Benzene,1-fluoro-3-(iodomethyl)-, Fluoro-2-iodotoluene, 4-Fluoro-2-methyliodobenzene, SCHEMBL165788, SCHEMBL16956974, VWBMDRDQJLUMMS-UHFFFAOYSA-N, SBB098505, AKOS009158503, AC-5991, CS-W019520, PS-7648, SY017057, DB-047404, EN300-101266

Application

4-Fluoro-1-iodo-2-methylbenzene serves as a versatile building block in palladium-catalyzed cross-coupling reactions to construct biaryl scaffolds for drug discovery. Its electron-deficient aryl iodide moiety enhances reactivity in Heck and Sonogashira couplings for functionalized styrene derivatives. The compound is also employed in liquid crystal synthesis and as a precursor for fluorinated organic electronic materials.

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.