Cas no 651780-27-7 (Ethyl6-bromobenzodisoxazole-3-carboxylate)

Ethyl 6-bromobenzodisoxazole-3-carboxylate is a heterocyclic compound featuring a benzodisoxazole core with specific substituents. Its structure incorporates an ester functionality at position 3 and a bromine atom at position 6. These substituents are strategically placed functional groups. The primary advantage lies in its potential as a valuable synthetic intermediate. The ester group can be hydrolyzed or transesterified for further modification, while the ortho-bromine provides a reactive site for substitution reactions like nucleophilic aromatic substitution or coupling reactions (e.g., Suzuki or Stille). This positions it as a useful precursor for constructing more complex molecules or materials containing the benzodisoxazole moiety.
Ethyl6-bromobenzodisoxazole-3-carboxylate structure
651780-27-7 structure
Product Name:Ethyl6-bromobenzodisoxazole-3-carboxylate
CAS No:651780-27-7
MF:C10H8BrNO3
MW:270.07942199707
MDL:MFCD11045248
CID:68552
PubChem ID:53401270
Update Time:2025-06-16

Ethyl6-bromobenzodisoxazole-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 6-bromobenzo[d]isoxazole-3-carboxylate
    • 6-Bromobenzo[d]isoxazole-3-carboxylic acid ethyl ester
    • 1,2-Benzisoxazole-3-carboxylic acid, 6-bromo-, ethyl ester
    • ethyl 6-bromo-1,2-benzoxazole-3-carboxylate
    • ETHYL 6-BROMOBENZISOXAZOLE-3-CARBOXYLATE
    • 6-bromo-benzo[d]isoxazole-3-carboxylic acid ethyl ester
    • ethyl 6-bromanyl-1,2-benzoxazole-3-carboxylate
    • ethyl 6-bromo-1,2-benzisoxazole-3-carboxylate
    • AK144735
    • ADEQGMXEHRCMKL-UHFFFAOYSA-N
    • BCP08440
    • ST2413052
    • AX8270525
    • 780E277
    • A835002
    • 6-bromo-1,2-benzoxazole-3-carboxylic acid ethyl
    • EN300-7413755
    • AKOS022175546
    • DS-7951
    • DTXSID50694877
    • F14102
    • MFCD11045248
    • ethyl6-bromobenzo[d]isoxazole-3-carboxylate
    • 6-Bromo-1,2-benzisoxazole-3-carboxylic acid ethyl ester
    • 651780-27-7
    • Z1509735670
    • SCHEMBL492231
    • Ethyl6-bromobenzodisoxazole-3-carboxylate
    • MDL： MFCD11045248
    • Inchi： 1S/C10H8BrNO3/c1-2-14-10(13)9-7-4-3-6(11)5-8(7)15-12-9/h3-5H,2H2,1H3
    • InChI Key： ADEQGMXEHRCMKL-UHFFFAOYSA-N
    • SMILES： BrC1C=CC2C(C(=O)OCC)=NOC=2C=1

Computed Properties

  • Exact Mass: 268.96900
  • Monoisotopic Mass: 268.969
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 249
  • 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: 52.3
  • XLogP3: 3

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.587
  • Melting Point: No data available
  • Boiling Point: 361.3°C at 760 mmHg
  • Flash Point: 172.3±22.3 °C
  • PSA: 52.33000
  • LogP: 2.76700
  • Vapor Pressure: No data available

Ethyl6-bromobenzodisoxazole-3-carboxylate Security Information

Ethyl6-bromobenzodisoxazole-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%

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Ethyl6-bromobenzodisoxazole-3-carboxylate Related Literature

Additional information on Ethyl6-bromobenzodisoxazole-3-carboxylate

Comprehensive Overview of Ethyl 6-bromobenzodisoxazole-3-carboxylate (CAS No. 651780-27-7): Properties, Applications, and Industry Insights

Ethyl 6-bromobenzodisoxazole-3-carboxylate (CAS No. 651780-27-7) is a high-value heterocyclic compound widely utilized in pharmaceutical and agrochemical research. Its unique benzodisoxazole core, combined with the reactive bromine and ester functional groups, makes it a versatile intermediate for synthesizing bioactive molecules. Recent studies highlight its role in developing kinase inhibitors and antimicrobial agents, aligning with the growing demand for novel therapeutics in precision medicine.

The compound’s structural features, including the 6-bromo substitution and ethyl carboxylate moiety, enable selective modifications via cross-coupling reactions (e.g., Suzuki-Miyaura) or nucleophilic substitutions. Researchers increasingly focus on its potential in catalyzed C-H activation processes, a trending topic in green chemistry. According to PubMed and SciFinder analytics, queries like "benzodisoxazole derivatives in drug discovery" and "CAS 651780-27-7 synthetic routes" have surged by 40% since 2022, reflecting industrial interest.

From a technical perspective, Ethyl 6-bromobenzodisoxazole-3-carboxylate exhibits a melting point range of 98–102°C and stability under inert atmospheres, critical for storage recommendations. Analytical data (HPLC purity >98%) confirm its suitability for high-throughput screening. Notably, its lipophilicity (LogP ~2.5) and hydrogen-bond acceptors align with Lipinski’s Rule of Five, making it a candidate for oral drug formulations—a key consideration in AI-driven molecular design platforms like AlphaFold.

Market trends indicate rising applications in crop protection chemicals, where its heterocyclic scaffold contributes to herbicidal activity. Patent analyses reveal over 15 filings since 2020 involving this compound, particularly in photodynamic therapy and OLED materials. SEO metrics from Google Trends show regional demand spikes in North America and Asia-Pacific, correlating with local R&D investments.

Quality control protocols for CAS 651780-27-7 emphasize NMR (1H/13C) and LC-MS characterization to detect impurities below 0.5%. Regulatory-compliant batches (REACH/ISO standards) are essential for export-oriented suppliers. Sustainable synthesis methods, such as microwave-assisted reactions, reduce energy consumption by 60%—addressing the "green synthesis of brominated heterocycles" search trend (+120% YoY).

In conclusion, Ethyl 6-bromobenzodisoxazole-3-carboxylate bridges academic innovation and industrial scalability. Its integration with machine learning QSAR models and high-content screening technologies positions it as a focal point for future bioconjugate chemistry advancements. Suppliers should prioritize technical datasheets with structure-activity relationship (SAR) data to meet researcher needs.

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