Cas no 64988-76-7 (5-(Chloromethyl)-3-cyclohexylisoxazole)

5-(Chloromethyl)-3-cyclohexylisoxazole is a versatile heterocyclic compound featuring a reactive chloromethyl group and a cyclohexyl substituent on an isoxazole core. Its structure makes it a valuable intermediate in organic synthesis, particularly for the development of pharmaceuticals, agrochemicals, and specialty chemicals. The chloromethyl group enables further functionalization through nucleophilic substitution, while the cyclohexyl moiety contributes to lipophilicity, influencing bioavailability and binding affinity in bioactive molecules. This compound is characterized by its stability under standard handling conditions and compatibility with a range of reaction conditions. Its well-defined reactivity profile makes it a reliable building block for constructing complex molecular architectures in medicinal and materials chemistry research.
5-(Chloromethyl)-3-cyclohexylisoxazole structure
64988-76-7 structure
Product Name:5-(Chloromethyl)-3-cyclohexylisoxazole
CAS No:64988-76-7
MF:C10H14ClNO
MW:199.677261829376
MDL:MFCD08060021
CID:961471
PubChem ID:329775782
Update Time:2025-06-08

5-(Chloromethyl)-3-cyclohexylisoxazole Chemical and Physical Properties

Names and Identifiers

    • 5-(Chloromethyl)-3-cyclohexylisoxazole
    • 5-chloromethyl-3-cyclohexyl-isoxazole
    • MFCD08060021
    • CHEMBRDG-BB 4016108
    • AKOS006229500
    • 5-(chloromethyl)-3-cyclohexyl-1,2-oxazole
    • BS-38242
    • 5-chloromethyl-3-(cyclohexyl)isoxazole
    • 5-(Chloromethyl)-3-cyclohexylisoxazole, AldrichCPR
    • 64988-76-7
    • SCHEMBL20163165
    • MDL: MFCD08060021
    • Inchi: 1S/C10H14ClNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h6,8H,1-5,7H2
    • InChI Key: GCAUWBAOTYXXGO-UHFFFAOYSA-N
    • SMILES: ClCC1=CC(C2CCCCC2)=NO1

Computed Properties

  • Exact Mass: 199.07600
  • Monoisotopic Mass: 199.0763918g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 159
  • 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: 3
  • Topological Polar Surface Area: 26?2

Experimental Properties

  • PSA: 26.03000
  • LogP: 3.46110

5-(Chloromethyl)-3-cyclohexylisoxazole Security Information

  • Symbol: GHS06
  • Signal Word:Danger
  • Hazard Statement: H301
  • Warning Statement: P301+P310
  • Hazardous Material transportation number:UN 2811 6.1 / PGIII
  • Hazard Category Code: 25
  • Safety Instruction: 45
  • Hazardous Material Identification: T

5-(Chloromethyl)-3-cyclohexylisoxazole 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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Additional information on 5-(Chloromethyl)-3-cyclohexylisoxazole

5-(Chloromethyl)-3-cyclohexylisoxazole: A Comprehensive Overview

5-(Chloromethyl)-3-cyclohexylisoxazole (CAS No: 64988-76-7) is a versatile organic compound that has garnered significant attention in the fields of pharmaceuticals, agrochemicals, and materials science. This compound, characterized by its isoxazole ring structure, has been the focus of extensive research due to its unique chemical properties and potential applications. In this article, we delve into the structural features, synthesis methods, and recent advancements in the utilization of 5-(Chloromethyl)-3-cyclohexylisoxazole.

The molecular structure of 5-(Chloromethyl)-3-cyclohexylisoxazole comprises a five-membered isoxazole ring fused with a cyclohexane ring. The presence of a chloromethyl group at the 5-position introduces unique reactivity and functional versatility. This compound exhibits a high degree of stability due to the aromatic nature of the isoxazole ring, making it suitable for various chemical transformations. Recent studies have highlighted its role as an intermediate in the synthesis of bioactive molecules, particularly in drug discovery.

One of the most promising applications of 5-(Chloromethyl)-3-cyclohexylisoxazole lies in its use as a building block for constructing complex heterocyclic compounds. Researchers have employed this compound in the development of novel antibiotics and anticancer agents. For instance, a study published in *Journal of Medicinal Chemistry* demonstrated that derivatives of 5-(Chloromethyl)-3-cyclohexylisoxazole exhibit potent inhibitory activity against key enzymes involved in cancer cell proliferation.

In addition to its pharmaceutical applications, 5-(Chloromethyl)-3-cyclohexylisoxazole has found utility in agrochemicals. Its ability to act as a precursor for herbicides and insecticides has been explored extensively. A recent breakthrough reported in *Pest Management Science* revealed that certain derivatives of this compound possess enhanced efficacy against agricultural pests without adverse environmental impacts.

The synthesis of 5-(Chloromethyl)-3-cyclohexylisoxazole involves a multi-step process that typically begins with the preparation of cyclohexanone derivatives. Advanced techniques such as microwave-assisted synthesis and catalytic cross-coupling reactions have been employed to optimize the production process. These methods not only enhance yield but also reduce reaction times, making large-scale production more feasible.

From a materials science perspective, 5-(Chloromethyl)-3-cyclohexylisoxazole has shown potential as a precursor for high-performance polymers. Its incorporation into polymeric materials has been found to improve thermal stability and mechanical strength. A study published in *Macromolecules* highlighted its role in developing advanced composites for aerospace applications.

Despite its numerous advantages, the handling and storage of 5-(Chloromethyl)-3-cyclohexylisoxazole require careful consideration due to its sensitivity to moisture and light. Researchers have developed innovative storage solutions to preserve its stability under varying conditions.

In conclusion, 5-(Chloromethyl)-3-cyclohexylisoxazole (CAS No: 64988-76-7) stands out as a pivotal compound with diverse applications across multiple disciplines. Its structural uniqueness and functional versatility continue to drive innovative research and development efforts. As advancements in synthetic methodologies and application studies progress, this compound is poised to play an even more significant role in shaping future technologies.

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