Description

3-Fluoro-5-iodo-4-methylbenzoic acid (CAS No. 861905-94-4) is a high-purity, halogenated benzoic acid derivative designed for advanced research and industrial applications. With the molecular formula C₈H₆FIO₂, this compound features a unique combination of fluoro and iodo substituents on a methyl-substituted benzoic acid backbone, making it a versatile intermediate for organic synthesis, pharmaceuticals, and material science. Its high reactivity and structural specificity enable precise modifications in drug discovery, agrochemical development, and specialty chemical manufacturing. Available in >98% purity by HPLC, this product is rigorously tested to ensure consistency and performance for demanding laboratory and production environments. Store in a cool, dry place under inert conditions to maintain stability.

Properties

• CAS Number: 861905-94-4
• Complexity: 186
• IUPAC Name: 3-fluoro-5-iodo-4-methyl-benzoic acid
• InChI: InChI=1S/C8H6FIO2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
• InChI Key: PODTVAOVOKWNDI-UHFFFAOYSA-N
• Exact Mass: 279.93966
• Molecular Formula: C8H6FIO2
• Molecular Weight: 280.03
• SMILES: CC1=C(C=C(C=C1I)C(=O)O)F
• Topological: 37.3
• Monoisotopic Mass: 279.93966
• Synonyms: 861905-94-4, 3-Fluoro-5-iodo-4-methylbenzoic acid, DTXSID10659225, DTXCID80609974, 630-104-7, 3-Fluoro-4-methyl-5-iodobenzoic acid, 3-fluoro-5-iodo-4-methyl-benzoic acid, 3-Fluoro-5-iodo-4-methylbenzenecarboxylic acid, MFCD16622791, Benzoic acid, 3-fluoro-5-iodo-4-methyl-, 3-Fluoro-4-methyl-5-iodobenzoicacid, SCHEMBL1233792, PODTVAOVOKWNDI-UHFFFAOYSA-N, 4-Carboxy-2-fluoro-6-iodotoluene;, CS1785, AKOS015853182, EE-0002, AC-31272, DA-18184, SY067621, EN300-304094, Z1269199596

3-Fluoro-5-iodo-4-methylbenzoic acid is a key building block in medicinal chemistry for synthesizing fluorinated and iodinated aromatic compounds. It serves as a precursor in the development of PET radiotracers and bioactive molecules targeting neurological disorders. The compound is also used in cross-coupling reactions (e.g., Suzuki-Miyaura) to create complex heterocycles for agrochemicals. Its halogen-rich structure facilitates late-stage functionalization in drug candidate optimization.

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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