Description

6-Iodo-1,3-benzothiazole (CAS No. 654070-00-5) is a high-purity heterocyclic organic compound with the molecular formula C₇H₄INS. This iodine-substituted benzothiazole derivative is a valuable building block in pharmaceutical, agrochemical, and materials science research. Its unique structure, featuring a benzothiazole core with an iodine substituent at the 6-position, makes it an excellent intermediate for Suzuki-Miyaura cross-coupling reactions and other metal-catalyzed transformations.

Our product is synthesized under strict quality control measures, ensuring >98% purity (HPLC) and optimal batch-to-batch consistency. The compound is supplied as a crystalline solid with comprehensive characterization data including ¹H NMR, ¹³C NMR, and mass spectrometry. Proper handling precautions should be observed due to potential sensitivity to light and moisture.

Key applications include: development of fluorescent probes, bioactive molecule synthesis, and coordination chemistry. The iodine atom provides an excellent handle for further functionalization, making this compound particularly useful for medicinal chemistry and drug discovery programs.

Properties

• CAS Number: 654070-00-5
• Complexity: 131
• IUPAC Name: 6-iodo-1,3-benzothiazole
• InChI: InChI=1S/C7H4INS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H
• InChI Key: NICZKYFUJVAZLV-UHFFFAOYSA-N
• Exact Mass: 260.91092
• Molecular Formula: C7H4INS
• Molecular Weight: 261.08
• SMILES: C1=CC2=C(C=C1I)SC=N2
• Topological: 41.1
• Monoisotopic Mass: 260.91092
• Synonyms: 654070-00-5, 6-IODO-1,3-BENZOTHIAZOLE, DTXSID30626898, DTXCID50577651, 6-iodobenzo[d]thiazole, MFCD06659655, 6-Iodo-benzothiazole, SCHEMBL927553, NICZKYFUJVAZLV-UHFFFAOYSA-N, AKOS015898672, AB26022, DS-5154, AC-27305, DB-024489, CS-0155726, Y11641

Application

6-Iodo-1,3-benzothiazole serves as a versatile intermediate in organic synthesis, particularly in palladium-catalyzed cross-coupling reactions to create complex heterocyclic systems. Researchers utilize this compound in the development of novel benzothiazole-based fluorescent markers for biological imaging applications. The iodine moiety facilitates efficient derivatization, making it valuable for structure-activity relationship studies in medicinal chemistry programs targeting various disease pathways.

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