Description

Ethyl 5-chloro-2-iodobenzoate (CAS No. 1012882-90-4) is a high-purity halogenated benzoate ester with the molecular formula C₉H₈ClIO₂. This compound is a versatile intermediate in organic synthesis, particularly in pharmaceutical and agrochemical research. Its unique structure, featuring both chloro and iodo substituents on the aromatic ring, makes it a valuable building block for cross-coupling reactions such as Suzuki-Miyaura and Stille couplings. The ethyl ester group enhances solubility in organic solvents, facilitating downstream transformations. Available in >95% purity (GC), this product is rigorously tested for consistency and suitability in sensitive applications. Store under inert conditions at 2-8°C to maintain stability.

Properties

• CAS Number: 1012882-90-4
• Complexity: 186
• IUPAC Name: ethyl 5-chloro-2-iodo-benzoate
• InChI: InChI=1S/C9H8ClIO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
• InChI Key: OWPXIJQRVCSSDJ-UHFFFAOYSA-N
• Exact Mass: 309.92575
• Molecular Formula: C9H8ClIO2
• Molecular Weight: 310.51
• SMILES: CCOC(=O)C1=C(C=CC(=C1)Cl)I
• Topological: 26.3
• Monoisotopic Mass: 309.92575
• Synonyms: ethyl 5-chloro-2-iodobenzoate, 1012882-90-4, DTXSID00679836, DTXCID20630585, Benzoic acid, 5-chloro-2-iodo-, ethyl ester, MFCD18396098, C9H8ClIO2, ethyl5-chloro-2-iodobenzoate, SCHEMBL2033060, OWPXIJQRVCSSDJ-UHFFFAOYSA-N, AKOS026671407, DA-33770, DS-10352, SY316806, C71067

Application

Ethyl 5-chloro-2-iodobenzoate serves as a key precursor in the synthesis of bioactive molecules, particularly in medicinal chemistry for developing kinase inhibitors and antimicrobial agents. Its halogenated aromatic system enables efficient palladium-catalyzed cross-coupling reactions to construct complex heterocycles. Researchers also utilize it in material science for designing liquid crystals and OLED intermediates. The compound’s reactivity is exploited in late-stage functionalization strategies for drug candidate optimization.

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