Cas no 2377033-91-3 (Isoxazole, 5-chloro-3-(chloromethyl)-)

5-Chloro-3-(chloromethyl)isoxazole is a halogenated isoxazole derivative characterized by its reactive chloromethyl group, which enhances its utility as a versatile intermediate in organic synthesis. The compound's bifunctional nature allows for selective modifications, making it valuable in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its isoxazole core contributes to stability while the chlorine substituents facilitate further functionalization via nucleophilic substitution or cross-coupling reactions. This compound is particularly useful in heterocyclic chemistry for constructing complex molecular frameworks. Proper handling is required due to its reactivity, but its synthetic flexibility makes it a practical choice for researchers developing novel bioactive compounds.
Isoxazole, 5-chloro-3-(chloromethyl)- structure
2377033-91-3 structure
Product Name:Isoxazole, 5-chloro-3-(chloromethyl)-
CAS No:2377033-91-3
MF:C4H3Cl2NO
MW:151.978718996048
CID:6012718
PubChem ID:145711936
Update Time:2025-06-12

Isoxazole, 5-chloro-3-(chloromethyl)- Chemical and Physical Properties

Names and Identifiers

    • Isoxazole, 5-chloro-3-(chloromethyl)-
    • 5-chloro-3-(chloromethyl)-1,2-oxazole
    • EN300-7445649
    • CVD03391
    • 5-Chloro-3-(chloromethyl)isoxazole
    • 2377033-91-3
    • Inchi: 1S/C4H3Cl2NO/c5-2-3-1-4(6)8-7-3/h1H,2H2
    • InChI Key: ZMSQQPMBZNWQQN-UHFFFAOYSA-N
    • SMILES: O1C(Cl)=CC(CCl)=N1

Computed Properties

  • Exact Mass: 150.9591691g/mol
  • Monoisotopic Mass: 150.9591691g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 1
  • Complexity: 80.4
  • 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: 1.8
  • Topological Polar Surface Area: 26?2

Experimental Properties

  • Density: 1.446±0.06 g/cm3(Predicted)
  • Boiling Point: 239.4±25.0 °C(Predicted)
  • pka: -4.89±0.50(Predicted)

Isoxazole, 5-chloro-3-(chloromethyl)- Pricemore >>

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Additional information on Isoxazole, 5-chloro-3-(chloromethyl)-

Comprehensive Analysis of Isoxazole, 5-chloro-3-(chloromethyl)- (CAS No. 2377033-91-3) and Its Applications

The chemical compound Isoxazole, 5-chloro-3-(chloromethyl)- (CAS No. 2377033-91-3) has garnered significant attention in recent years due to its unique structural properties and potential applications in various industries. As a derivative of the isoxazole family, this compound features a 5-chloro substitution and a chloromethyl group at the 3-position, making it a versatile intermediate in organic synthesis. Researchers and industry professionals are increasingly exploring its utility in pharmaceuticals, agrochemicals, and material science, aligning with the growing demand for specialty chemicals and high-performance intermediates.

One of the key reasons for the rising interest in Isoxazole, 5-chloro-3-(chloromethyl)- is its role in the development of novel heterocyclic compounds. Heterocycles are fundamental building blocks in drug discovery, and the isoxazole ring, in particular, is known for its bioactivity. The presence of the chloromethyl group enhances the compound's reactivity, enabling facile functionalization for targeted applications. This aligns with current trends in green chemistry and sustainable synthesis, where efficient and selective transformations are highly valued.

In the pharmaceutical sector, Isoxazole, 5-chloro-3-(chloromethyl)- has shown promise as a precursor for bioactive molecules. Its structural motif is frequently found in compounds with antimicrobial, anti-inflammatory, and anticancer properties. For instance, the 5-chloro substitution can influence the electronic properties of the molecule, potentially improving its binding affinity to biological targets. This has led to increased searches for "isoxazole derivatives in drug discovery" and "chloromethyl isoxazole applications" among researchers.

Beyond pharmaceuticals, this compound is also relevant in agrochemical research. The isoxazole scaffold is a common feature in herbicides and fungicides, and the introduction of a chloromethyl group can enhance the compound's stability and efficacy. With the global push toward sustainable agriculture, there is growing interest in developing safer and more effective agrochemicals, making Isoxazole, 5-chloro-3-(chloromethyl)- a valuable candidate for further study.

From a synthetic chemistry perspective, the compound's reactivity makes it a useful tool for cascade reactions and multicomponent syntheses. These methods are increasingly popular due to their efficiency and atom economy, which are critical in modern process chemistry. Searches for "isoxazole synthesis methods" and "chloromethyl group reactions" often highlight the importance of such intermediates in streamlining complex synthetic routes.

In material science, Isoxazole, 5-chloro-3-(chloromethyl)- has potential applications in the design of functional polymers and advanced coatings. The chloromethyl group can serve as a cross-linking agent, improving the mechanical and thermal properties of polymeric materials. This aligns with the increasing demand for high-performance materials in electronics, automotive, and aerospace industries.

As the scientific community continues to explore the capabilities of Isoxazole, 5-chloro-3-(chloromethyl)-, its commercial availability and scalability remain topics of interest. Suppliers and manufacturers are often queried for "CAS 2377033-91-3 suppliers" and "bulk isoxazole derivatives," reflecting the compound's growing industrial relevance. Proper handling and storage guidelines are also frequently searched, emphasizing the need for clear technical documentation.

In conclusion, Isoxazole, 5-chloro-3-(chloromethyl)- (CAS No. 2377033-91-3) represents a multifaceted chemical intermediate with broad applications across multiple disciplines. Its unique structural features, combined with the rising demand for specialty chemicals, position it as a compound of significant interest for future research and development. Whether in pharmaceuticals, agrochemicals, or material science, this isoxazole derivative exemplifies the innovation driving modern chemistry forward.

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