Cas no 3356-96-5 (Ethyl 5-chloro-4-methylisoxazole-3-carboxylate)

Ethyl 5-chloro-4-methylisoxazole-3-carboxylate is a versatile heterocyclic compound widely used as a key intermediate in organic synthesis and pharmaceutical applications. Its isoxazole core structure, combined with the chloro and methyl substituents, provides reactivity for further functionalization, making it valuable in the development of agrochemicals, bioactive molecules, and medicinal compounds. The ethyl ester group enhances solubility and facilitates downstream transformations. This compound exhibits stability under standard handling conditions, ensuring reliable performance in synthetic workflows. Its well-defined chemical properties and high purity make it a preferred choice for researchers seeking precise and efficient building blocks in heterocyclic chemistry.
Ethyl 5-chloro-4-methylisoxazole-3-carboxylate structure
3356-96-5 structure
Product Name:Ethyl 5-chloro-4-methylisoxazole-3-carboxylate
CAS No:3356-96-5
MF:C7H8ClNO3
MW:189.596321105957
MDL:MFCD11520431
CID:1003612
PubChem ID:13492102
Update Time:2025-05-24

Ethyl 5-chloro-4-methylisoxazole-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 5-chloro-4-methylisoxazole-3-carboxylate
    • 5-CHLORO-4-METHYL-ISOXAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
    • C7H8ClNO3
    • ethyl 5-chloro-4-methyl-1,2-oxazole-3-carboxylate
    • 3-Carbaethoxy-4-methyl-5-chlor-isoxazol
    • 5-chloro-3-ethoxycarbonyl-4-methylisoxazole
    • Ethyl5-chloro-4-methylisoxazole-3-carboxylate
    • AKOS006325161
    • DB-068861
    • CS-0151647
    • 3356-96-5
    • 5-Chloro-4-methylisoxazole-3-carboxylic acid ethyl ester
    • A875246
    • J-517366
    • SCHEMBL7476027
    • MFCD11520431
    • DTXSID80542115
    • DS-0698
    • MDL: MFCD11520431
    • Inchi: 1S/C7H8ClNO3/c1-3-11-7(10)5-4(2)6(8)12-9-5/h3H2,1-2H3
    • InChI Key: JJDXFKFEDCSVIB-UHFFFAOYSA-N
    • SMILES: ClC1=C(C)C(C(=O)OCC)=NO1

Computed Properties

  • Exact Mass: 189.01900
  • Monoisotopic Mass: 189.0192708g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 176
  • 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
  • XLogP3: 2.2
  • Topological Polar Surface Area: 52.3?2

Experimental Properties

  • PSA: 52.33000
  • LogP: 1.81310

Ethyl 5-chloro-4-methylisoxazole-3-carboxylate Security Information

Ethyl 5-chloro-4-methylisoxazole-3-carboxylate Customs Data

  • HS CODE:2934999090
  • Customs Data:

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Ethyl 5-chloro-4-methylisoxazole-3-carboxylate Pricemore >>

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Additional information on Ethyl 5-chloro-4-methylisoxazole-3-carboxylate

Comprehensive Overview of Ethyl 5-chloro-4-methylisoxazole-3-carboxylate (CAS No. 3356-96-5): Properties, Applications, and Industry Insights

Ethyl 5-chloro-4-methylisoxazole-3-carboxylate (CAS No. 3356-96-5) is a specialized organic compound belonging to the isoxazole family, a heterocyclic scaffold widely recognized for its versatility in pharmaceutical and agrochemical applications. This compound features a chloro substituent at the 5-position and a methyl group at the 4-position, coupled with an ethyl carboxylate moiety at the 3-position, making it a valuable intermediate in synthetic chemistry. Its molecular formula, C7H8ClNO3, and precise structural attributes contribute to its reactivity and utility in diverse industrial processes.

In recent years, the demand for isoxazole derivatives like Ethyl 5-chloro-4-methylisoxazole-3-carboxylate has surged due to their role in developing bioactive molecules. Researchers and manufacturers frequently inquire about its synthesis methods, purity standards, and scalability for commercial production. The compound’s thermal stability and solubility profiles (e.g., in organic solvents like ethanol or dichloromethane) are also critical for optimizing reaction conditions, a topic often explored in peer-reviewed journals and patent literature.

From an application standpoint, CAS No. 3356-96-5 serves as a key building block for crop protection agents and pharmaceutical intermediates. Its incorporation into herbicides and fungicides aligns with the growing emphasis on sustainable agriculture, addressing global challenges such as food security and resistance management. Additionally, its potential in drug discovery—particularly for anti-inflammatory and antimicrobial agents—has sparked interest among medicinal chemists, as evidenced by its mention in recent PubMed publications and ACS symposiums.

Quality control and regulatory compliance are paramount for users of Ethyl 5-chloro-4-methylisoxazole-3-carboxylate. Analytical techniques such as HPLC, GC-MS, and NMR spectroscopy are routinely employed to verify its purity (>98%), ensuring consistency in downstream applications. Suppliers often highlight batch-to-batch reproducibility and certificates of analysis (CoA) to meet stringent industry standards, a practice highly valued by buyers in fine chemical markets.

Emerging trends, such as green chemistry and flow synthesis, have further influenced the production and use of this compound. Innovations in catalysis and waste reduction aim to minimize environmental impact while maintaining cost-efficiency—a balance increasingly demanded by ESG-conscious investors and regulators. For instance, solvent-free reactions or biocatalytic routes for synthesizing isoxazole carboxylates are gaining traction, as noted in ScienceDirect articles and industry whitepapers.

In summary, Ethyl 5-chloro-4-methylisoxazole-3-carboxylate (CAS No. 3356-96-5) exemplifies the intersection of synthetic utility and industrial relevance. Its applications span agrochemicals, pharmaceuticals, and material science, driven by ongoing research and technological advancements. For professionals seeking detailed technical data sheets or custom synthesis options, engaging with certified suppliers and academic collaborators remains essential to unlocking its full potential.

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