Description

1,3-Dibromo-2-iodo-5-nitrobenzene (CAS No. 98137-96-3) is a highly specialized halogenated aromatic compound with the molecular formula C₆H₂Br₂INO₂. This compound features a benzene ring substituted with two bromine atoms at the 1 and 3 positions, an iodine atom at the 2 position, and a nitro group at the 5 position, making it a versatile intermediate for advanced organic synthesis. Its unique structure lends itself to applications in pharmaceuticals, agrochemicals, and materials science, particularly in cross-coupling reactions and as a precursor for further functionalization. With a purity grade suitable for research and development, this product is ideal for scientists seeking high-quality reagents for complex synthetic pathways. Proper handling and storage under inert conditions are recommended due to its sensitivity to light and moisture.

Properties

• CAS Number: 98137-96-3
• Complexity: 175
• IUPAC Name: 1,3-dibromo-2-iodo-5-nitro-benzene
• InChI: InChI=1S/C6H2Br2INO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
• InChI Key: ZTLNIHDUCWPSGZ-UHFFFAOYSA-N
• Exact Mass: 406.74765
• Molecular Formula: C6H2Br2INO2
• Molecular Weight: 406.80
• SMILES: C1=C(C=C(C(=C1Br)I)Br)[N+](=O)[O-]
• Topological: 45.8
• Monoisotopic Mass: 404.74970
• Synonyms: 1,3-DIBROMO-2-IODO-5-NITROBENZENE, 98137-96-3, 1,3-dibromo-2-iodo-5-nitro-benzene, 3,5-dibromo-4-iodonitrobenzene, 3,5-Dibrom-4-jodnitrobenzol, SCHEMBL2041061, DTXSID20436261, ZTLNIHDUCWPSGZ-UHFFFAOYSA-N, AKOS015891299, AT32787, DB-014703

Application

1,3-Dibromo-2-iodo-5-nitrobenzene is primarily used as a key intermediate in the synthesis of complex organic molecules, particularly in pharmaceutical and agrochemical research. Its halogen-rich structure makes it valuable for Suzuki-Miyaura and other palladium-catalyzed cross-coupling reactions, enabling the construction of diverse aromatic frameworks. Researchers also utilize this compound in the development of nitroaromatic derivatives for materials science applications, such as organic electronics and energetic materials. Its reactivity allows for selective functionalization, making it a versatile building block in synthetic chemistry.

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