Cas no 742081-03-4 (5-Iodo-2,4-dimethylbenzoic acid)

5-Iodo-2,4-dimethylbenzoic acid is a substituted benzoic acid derivative featuring iodine and methyl functional groups at the 5-, 2-, and 4-positions, respectively. This compound is primarily utilized as an intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty materials. The presence of the iodine substituent enhances its reactivity in cross-coupling reactions, such as Suzuki or Ullmann couplings, while the methyl groups contribute to steric and electronic modulation. Its well-defined structure and high purity make it suitable for precise synthetic applications. The compound is typically supplied as a crystalline solid with consistent quality, ensuring reproducibility in research and industrial processes.
5-Iodo-2,4-dimethylbenzoic acid structure
742081-03-4 structure
Product Name:5-Iodo-2,4-dimethylbenzoic acid
CAS No:742081-03-4
MF:C9H9IO2
MW:276.071035146713
MDL:MFCD12547504
CID:836341
PubChem ID:23091875
Update Time:2025-11-02

5-Iodo-2,4-dimethylbenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 5-Iodo-2,4-dimethylbenzoic acid
    • 5-iodanyl-2,4-dimethyl-benzoic acid
    • AK-93322
    • CTK8C6786
    • FT-0654650
    • KB-145331
    • SBB067741
    • SureCN2848157
    • 742081-03-4
    • VBULVYTZMDVWSK-UHFFFAOYSA-N
    • SB38530
    • SCHEMBL2848157
    • MFCD12547504
    • A1-02700
    • Z1269218402
    • A838061
    • 5-Iodo-2,4-dimethylbenzoicacid
    • AKOS015842411
    • CS-0187983
    • AS-77839
    • DTXSID30630516
    • EN300-191186
    • DB-058125
    • MDL: MFCD12547504
    • Inchi: 1S/C9H9IO2/c1-5-3-6(2)8(10)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
    • InChI Key: VBULVYTZMDVWSK-UHFFFAOYSA-N
    • SMILES: IC1=CC(C(=O)O)=C(C)C=C1C

Computed Properties

  • Exact Mass: 275.965
  • Monoisotopic Mass: 275.965
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 181
  • 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
  • Topological Polar Surface Area: 37.3A^2
  • XLogP3: 2.8

Experimental Properties

  • Density: 1.763
  • Boiling Point: 358.1°C at 760 mmHg
  • Flash Point: 170.4°C
  • Refractive Index: 1.63

5-Iodo-2,4-dimethylbenzoic acid Pricemore >>

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Additional information on 5-Iodo-2,4-dimethylbenzoic acid

5-Iodo-2,4-dimethylbenzoic Acid (CAS No. 742081-03-4): Properties, Applications, and Market Insights

5-Iodo-2,4-dimethylbenzoic acid (CAS No. 742081-03-4) is a specialized organic compound that has garnered significant attention in pharmaceutical and chemical research. This iodinated benzoic acid derivative is characterized by its unique molecular structure, which combines a carboxylic acid functional group with iodine and methyl substituents. The presence of these functional groups makes 5-Iodo-2,4-dimethylbenzoic acid a versatile intermediate in synthetic chemistry, particularly in the development of active pharmaceutical ingredients (APIs) and fine chemicals.

The compound's molecular formula is C9H9IO2, with a molecular weight of 276.07 g/mol. Its iodo-substituted aromatic ring provides distinct reactivity patterns that are valuable in cross-coupling reactions, such as Suzuki-Miyaura and Heck reactions, which are widely used in drug discovery. Researchers often search for "5-Iodo-2,4-dimethylbenzoic acid synthesis" or "CAS 742081-03-4 applications" to explore its potential in their projects. The compound's crystalline form and moderate solubility in organic solvents like ethanol and dimethyl sulfoxide (DMSO) make it suitable for various laboratory applications.

One of the trending topics in chemical research is the development of iodinated compounds for medicinal chemistry. 5-Iodo-2,4-dimethylbenzoic acid is frequently investigated as a building block for drug candidates targeting inflammation and metabolic disorders. Its structural features allow for further functionalization, enabling the creation of novel analogs with potential therapeutic effects. Recent studies have explored its role in designing inhibitors for enzymes like cyclooxygenase (COX), which are relevant in pain management research.

In the pharmaceutical industry, 5-Iodo-2,4-dimethylbenzoic acid is valued for its role in high-value intermediate synthesis. Companies specializing in custom synthesis often list this compound in their catalogs to meet the growing demand from drug development teams. The global market for such intermediates is expanding, driven by increased R&D investments in personalized medicine and targeted therapies. Searches for "buy 5-Iodo-2,4-dimethylbenzoic acid" or "742081-03-4 supplier" reflect this commercial interest.

From a safety perspective, 5-Iodo-2,4-dimethylbenzoic acid requires standard laboratory handling procedures. While not classified as highly hazardous, proper personal protective equipment (PPE) including gloves and safety goggles should be used when working with this compound. Its stability under normal conditions and compatibility with common laboratory practices contribute to its widespread use in academic and industrial settings.

The analytical characterization of 5-Iodo-2,4-dimethylbenzoic acid typically involves techniques such as nuclear magnetic resonance (NMR) spectroscopy, high-performance liquid chromatography (HPLC), and mass spectrometry. These methods confirm the compound's purity and identity, which are critical for research applications. Quality control specifications for CAS 742081-03-4 generally require ≥95% purity, with detailed certificates of analysis provided by reputable suppliers.

Looking ahead, the demand for iodinated aromatic compounds like 5-Iodo-2,4-dimethylbenzoic acid is expected to grow in parallel with advancements in radiopharmaceuticals and diagnostic imaging agents. The iodine atom in its structure offers potential for radioisotope labeling, making it interesting for positron emission tomography (PET) tracer development. This application aligns with current trends in precision medicine and non-invasive diagnostic technologies.

For researchers considering 5-Iodo-2,4-dimethylbenzoic acid for their work, several practical considerations should be noted. The compound is typically supplied as an off-white to light yellow powder, stable at room temperature when stored properly in airtight containers protected from light. Its shelf life can extend to several years under optimal conditions. When planning reactions, the iodine substituent's potential participation in various transformation reactions should be carefully evaluated to achieve desired synthetic outcomes.

In conclusion, 5-Iodo-2,4-dimethylbenzoic acid (CAS No. 742081-03-4) represents an important tool in modern chemical synthesis, particularly for pharmaceutical applications. Its unique combination of substituents offers multiple points for chemical modification, making it valuable for creating diverse molecular architectures. As research continues to explore new applications for iodoaromatic compounds, this chemical entity is likely to maintain its relevance in scientific innovation and drug discovery efforts worldwide.

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