Cas no 1804076-62-7 (3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile)

3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile is a specialized organic compound featuring a bromo-substituted phenyl ring, a trifluoromethylthio group, and a propanenitrile moiety. Its structural complexity makes it a valuable intermediate in pharmaceutical and agrochemical synthesis, particularly in the development of bioactive molecules. The presence of both bromine and trifluoromethylthio groups enhances its reactivity in cross-coupling reactions and electrophilic substitutions, enabling precise functionalization. The nitrile group further expands its utility in heterocycle formation and derivatization. This compound is particularly advantageous for researchers seeking to incorporate trifluoromethylthio and bromo functionalities into advanced synthetic pathways, offering versatility in medicinal chemistry and material science applications.
3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile structure
1804076-62-7 structure
Product Name:3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile
CAS No:1804076-62-7
MF:C10H7BrF3NS
MW:310.133490800858
CID:4792304
Update Time:2025-10-12

3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile Chemical and Physical Properties

Names and Identifiers

    • 3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile
    • Inchi: 1S/C10H7BrF3NS/c11-8-4-3-7(2-1-5-15)9(6-8)16-10(12,13)14/h3-4,6H,1-2H2
    • InChI Key: JFUYBILHGWONQQ-UHFFFAOYSA-N
    • SMILES: BrC1C=CC(=C(C=1)SC(F)(F)F)CCC#N

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 273
  • XLogP3: 4.3
  • Topological Polar Surface Area: 49.1

3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A013014226-250mg
3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile
1804076-62-7 97%
250mg
504.00 USD 2021-05-31
Alichem
A013014226-500mg
3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile
1804076-62-7 97%
500mg
815.00 USD 2021-05-31
Alichem
A013014226-1g
3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile
1804076-62-7 97%
1g
1,504.90 USD 2021-05-31

Additional information on 3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile

3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile: A Comprehensive Overview

3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile, also known by its CAS number 1804076-62-7, is a highly specialized organic compound with significant applications in various fields of chemistry and materials science. This compound is characterized by its unique structure, which includes a bromine atom, a trifluoromethylthio group, and a nitrile functional group attached to a phenyl ring. The combination of these functional groups makes it a versatile molecule with potential applications in drug discovery, agrochemicals, and advanced materials.

The molecular structure of 3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile is intriguing due to the presence of multiple electron-withdrawing groups. The bromine atom at the para position of the phenyl ring contributes to the molecule's electronic properties, while the trifluoromethylthio group at the ortho position introduces steric hindrance and further modulates the electronic environment. The nitrile group at the terminal position adds another layer of functionality, making this compound a valuable building block in organic synthesis.

Recent studies have highlighted the potential of 3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile in drug discovery, particularly in the development of kinase inhibitors and other therapeutic agents. Its unique electronic properties make it an ideal candidate for targeting specific protein-protein interactions, which are critical in various disease pathways. Researchers have also explored its role in agrochemicals, where its ability to modulate plant growth and resistance to environmental stressors has shown promising results.

In terms of synthesis, 3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile can be prepared through a variety of routes, including nucleophilic aromatic substitution and coupling reactions. The choice of synthetic method depends on the availability of starting materials and the desired scale of production. Recent advancements in catalytic methods have made it possible to synthesize this compound with higher yields and greater precision, further enhancing its applicability in industrial settings.

The physical properties of 3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile are also worth noting. Its melting point and solubility characteristics make it suitable for use in various chemical processes, including chromatography and crystallization techniques. Additionally, its stability under different conditions ensures that it can be stored and transported without significant degradation, making it a reliable component in chemical manufacturing.

From an environmental perspective, researchers have been investigating the biodegradability and toxicity profiles of 3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile. Initial findings suggest that it has a moderate environmental footprint, with potential for safe disposal under controlled conditions. However, further studies are needed to fully understand its long-term impact on ecosystems.

In conclusion, 3-(4-Bromo-2-(trifluoromethylthio)phenyl)propanenitrile, with its unique structure and versatile functional groups, continues to be a subject of intense research interest across multiple disciplines. Its applications span from drug discovery to materials science, with ongoing studies uncovering new possibilities for its use. As our understanding of this compound deepens, it is likely to play an increasingly important role in advancing both scientific research and industrial applications.

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