Description

Methyl 2-iodo-3-methylbenzoate (CAS No. 103441-60-7) is a high-purity iodinated aromatic ester with the molecular formula C₉H₉IO₂. This compound is widely utilized in organic synthesis, pharmaceutical research, and material science due to its versatile reactivity as an electrophilic aryl iodide. The presence of both the iodine substituent and methyl ester group enables cross-coupling reactions (e.g., Suzuki, Stille) and functional group transformations. Supplied as a crystalline solid with >95% purity (HPLC), it is rigorously tested for consistency via GC-MS and ¹H NMR. Packaged under inert gas in amber glass vials to prevent degradation, this product is ideal for precision applications in medicinal chemistry and ligand design.

Properties

• CAS Number: 103441-60-7
• Complexity: 170
• IUPAC Name: methyl 2-iodo-3-methyl-benzoate
• InChI: InChI=1S/C9H9IO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,1-2H3
• InChI Key: HQVMBKJRAJYZQK-UHFFFAOYSA-N
• Exact Mass: 275.96473
• Molecular Formula: C9H9IO2
• Molecular Weight: 276.07
• SMILES: CC1=C(C(=CC=C1)C(=O)OC)I
• Topological: 26.3
• Monoisotopic Mass: 275.96473
• Synonyms: Methyl 2-Iodo-3-methylbenzoate, 103441-60-7, DTXSID50552569, DTXCID30503352, 2-Iodo-3-methyl-benzoic acid methyl ester, Benzoic acid, 2-iodo-3-methyl-, methyl ester, Methyl2-Iodo-3-methylbenzoate, SCHEMBL3161423, HQVMBKJRAJYZQK-UHFFFAOYSA-N, 2-Jod-3-methylbenzoesauremethylester, MFCD12923249, BS-26194, 2-iodo-3-methyl-benzoic acid, methyl ester, DB-297871, CS-0131374, E76355

Application

Methyl 2-iodo-3-methylbenzoate serves as a key intermediate in palladium-catalyzed cross-coupling reactions for constructing biaryl scaffolds in drug discovery. Its iodine moiety facilitates selective functionalization in Suzuki-Miyaura and Heck reactions, while the ester group allows downstream hydrolysis or reduction. Researchers employ this compound in the synthesis of nonsteroidal anti-inflammatory drug (NSAID) analogs and liquid crystal materials.

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