Cas no 116632-38-3 (3-Bromo-5-iodotoluene)

3-Bromo-5-iodotoluene is a halogenated toluene derivative with the molecular formula C?H?BrI. This compound features both bromine and iodine substituents on the aromatic ring, making it a versatile intermediate in organic synthesis, particularly in cross-coupling reactions such as Suzuki-Miyaura or Sonogashira couplings. Its distinct halogenation pattern allows for selective functionalization, enabling the construction of complex molecular architectures. The compound is stable under standard conditions and exhibits good solubility in common organic solvents, facilitating its use in various reaction conditions. Its high purity and well-defined structure make it a reliable reagent for pharmaceutical, agrochemical, and materials science research applications.
3-Bromo-5-iodotoluene structure
3-Bromo-5-iodotoluene structure
Product Name:3-Bromo-5-iodotoluene
CAS No:116632-38-3
MF:C7H6BrI
MW:296.931013584137
CID:131326
PubChem ID:53416040
Update Time:2025-06-14

3-Bromo-5-iodotoluene Chemical and Physical Properties

Names and Identifiers

    • 1-Bromo-3-iodo-5-methylbenzene
    • Benzene,1-bromo-3-iodo-5-methyl-
    • 3-BROMO-5-IODOTOLUENE
    • CS-0211549
    • Benzene, 1-bromo-3-iodo-5-methyl-
    • MFCD00672919
    • BS-19285
    • AKOS015908656
    • FT-0699649
    • A893553
    • DTXSID40697110
    • SCHEMBL611653
    • 116632-38-3
    • DA-15120
    • 5-Bromo-3-iodotoluene
    • SY390490
    • 3-Bromo-5-iodotoluene
    • MDL: MFCD00672919
    • Inchi: 1S/C7H6BrI/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
    • InChI Key: CJNMQLWBTZQNAM-UHFFFAOYSA-N
    • SMILES: IC1=CC(=CC(C)=C1)Br

Computed Properties

  • Exact Mass: 295.87000
  • Monoisotopic Mass: 295.86976 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 0
  • Complexity: 94.9
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 296.93
  • XLogP3: 3.6
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • Density: 2.062
  • Boiling Point: 268.1 °C at 760 mmHg
  • Flash Point: 115.9 °C
  • Refractive Index: 1.636
  • PSA: 0.00000
  • LogP: 3.36210

3-Bromo-5-iodotoluene Security Information

3-Bromo-5-iodotoluene Customs Data

  • HS CODE:2903999090
  • Customs Data:

    China Customs Code:

    2903999090

    Overview:

    2903999090 Other aromatic halogenated derivatives. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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3-Bromo-5-iodotoluene Production Method

Additional information on 3-Bromo-5-iodotoluene

Research Briefing on 3-Bromo-5-iodotoluene (CAS: 116632-38-3) in Chemical Biology and Pharmaceutical Applications

3-Bromo-5-iodotoluene (CAS: 116632-38-3) is a halogenated aromatic compound that has garnered significant attention in recent years due to its versatile applications in chemical biology and pharmaceutical research. This compound serves as a critical intermediate in the synthesis of complex organic molecules, particularly in the development of novel therapeutic agents and diagnostic tools. The unique reactivity of its bromo and iodo substituents makes it a valuable building block for cross-coupling reactions, which are pivotal in modern medicinal chemistry.

Recent studies have highlighted the role of 3-Bromo-5-iodotoluene in the synthesis of targeted small-molecule inhibitors. For instance, a 2023 study published in the Journal of Medicinal Chemistry demonstrated its utility in the construction of potent kinase inhibitors, which are being explored for cancer therapy. The compound's ability to undergo selective functionalization at either the bromo or iodo position allows for the generation of diverse molecular scaffolds, enabling researchers to fine-tune the pharmacological properties of the resulting compounds.

In addition to its synthetic applications, 3-Bromo-5-iodotoluene has been investigated for its potential in radiopharmaceuticals. A recent preprint on bioRxiv detailed its use as a precursor for the radiolabeling of imaging agents, which are essential for positron emission tomography (PET) scans. The iodo substituent, in particular, can be replaced with radioactive isotopes such as iodine-124, providing a pathway for the development of next-generation diagnostic tools.

From a mechanistic perspective, the reactivity of 3-Bromo-5-iodotoluene has been elucidated through advanced computational and experimental techniques. Density functional theory (DFT) calculations have revealed the electronic effects of the substituents on the toluene ring, which influence the compound's participation in palladium-catalyzed cross-coupling reactions. These insights are crucial for optimizing reaction conditions and improving yields in large-scale pharmaceutical production.

Despite its promising applications, challenges remain in the handling and storage of 3-Bromo-5-iodotoluene due to its sensitivity to light and moisture. Recent advancements in stabilization techniques, such as the use of inert atmospheres and specialized packaging, have addressed some of these issues, ensuring the compound's reliability in industrial and research settings.

Looking ahead, the continued exploration of 3-Bromo-5-iodotoluene is expected to yield further breakthroughs in drug discovery and chemical biology. Its adaptability in diverse synthetic routes and its role in cutting-edge diagnostic technologies underscore its importance in the field. Future research directions may include the development of greener synthetic protocols and the expansion of its applications in personalized medicine.

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