Description

2-Bromo-5-iodo-1,3-dimethylbenzene (CAS No. 689260-53-5) is a high-purity halogenated aromatic compound with the molecular formula C₈H₈BrI. This organobromine and organoiodine derivative features a benzene ring substituted with bromine and iodine at the 2- and 5-positions, respectively, along with methyl groups at the 1- and 3-positions. The compound is supplied as a crystalline solid with exceptional purity (>98%) verified by GC-MS and NMR analysis. Ideal for cross-coupling reactions (e.g., Suzuki, Stille) and as a building block in pharmaceutical intermediates, agrochemicals, and materials science research. Packaged under inert gas in amber glass vials to ensure stability.

Key Features: Halogen-rich scaffold for sequential functionalization, air/moisture-sensitive handling recommended, compatible with organometallic catalysis. Technical data sheet includes 1H/13C NMR spectra, HPLC chromatogram, and elemental analysis report.

Properties

• CAS Number: 689260-53-5
• Complexity: 104
• IUPAC Name: 2-bromo-5-iodo-1,3-dimethyl-benzene
• InChI: InChI=1S/C8H8BrI/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3
• InChI Key: QFHHDLIXCIGLBS-UHFFFAOYSA-N
• Exact Mass: 309.88541
• Molecular Formula: C8H8BrI
• Molecular Weight: 310.96
• SMILES: CC1=CC(=CC(=C1Br)C)I
• Monoisotopic Mass: 309.88541
• Synonyms: 2-Bromo-5-iodo-1,3-dimethylbenzene, 689260-53-5, DTXSID40609596, DTXCID20560353, 2-Bromo-5-iodo-m-xylene, 2,6-DIMETHYL-4-IODOBROMOBENZENE, MFCD07780650, 4-Iodo-2,6-dimethylbromobenzene, Benzene,2-bromo-5-iodo-1,3-dimethyl-, Benzene, 2-bromo-5-iodo-1,3-dimethyl-, SCHEMBL15262205, QFHHDLIXCIGLBS-UHFFFAOYSA-N, CK2378, 2-bromo-5-iodo-1,3-dimethyl-benzene, AKOS005148823, DS-7121, SY040792, DB-074081, CS-0028722

Application

2-Bromo-5-iodo-1,3-dimethylbenzene serves as a versatile precursor in palladium-catalyzed cross-coupling reactions to construct complex biaryl systems. The compound’s orthogonal halogens enable sequential functionalization, making it valuable in medicinal chemistry for SAR studies. Researchers utilize it as a scaffold in OLED material development due to its heavy atom effect. In agrochemical research, it acts as an intermediate for fungicide synthesis.

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