Cas no 886498-94-8 (3-fluoro-4-(trifluoromethoxy)benzonitrile)

3-Fluoro-4-(trifluoromethoxy)benzonitrile is a fluorinated aromatic nitrile compound with significant utility in pharmaceutical and agrochemical synthesis. Its structure, featuring both fluorine and trifluoromethoxy substituents, enhances electron-withdrawing properties, making it a valuable intermediate in the development of bioactive molecules. The compound exhibits high stability and reactivity, facilitating selective functionalization in cross-coupling reactions and nucleophilic substitutions. Its lipophilicity and metabolic resistance, attributed to the trifluoromethoxy group, contribute to improved pharmacokinetic profiles in drug candidates. This compound is particularly useful in the design of herbicides, fungicides, and pharmaceuticals targeting CNS disorders. Strict quality control ensures high purity, making it suitable for research and industrial applications.
3-fluoro-4-(trifluoromethoxy)benzonitrile structure
886498-94-8 structure
Product Name:3-fluoro-4-(trifluoromethoxy)benzonitrile
CAS No:886498-94-8
MF:C8H3F4NO
MW:205.109135866165
MDL:MFCD06660203
CID:3161654
PubChem ID:17750670
Update Time:2025-05-19

3-fluoro-4-(trifluoromethoxy)benzonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-fluoro-4-(trifluoromethoxy)benzonitrile
    • PS-8113
    • 3-fluoro-4-trifluoromethoxy-benzonitrile
    • 886498-94-8
    • 4-trifluoromethoxy-3-fluoro-benzonitrile
    • SCHEMBL524595
    • MFCD06660203
    • E84069
    • DB-136553
    • AKOS005255388
    • CS-0322080
    • DTXSID601272444
    • MDL: MFCD06660203
    • Inchi: 1S/C8H3F4NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
    • InChI Key: BMDFWWSJQONADD-UHFFFAOYSA-N
    • SMILES: FC1C=C(C#N)C=CC=1OC(F)(F)F

Computed Properties

  • Exact Mass: 205.01507637g/mol
  • Monoisotopic Mass: 205.01507637g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 244
  • 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: 2.9
  • Topological Polar Surface Area: 33?2

Experimental Properties

  • Refractive Index: 1.4415

3-fluoro-4-(trifluoromethoxy)benzonitrile Security Information

  • HazardClass:6.1

3-fluoro-4-(trifluoromethoxy)benzonitrile Pricemore >>

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Additional information on 3-fluoro-4-(trifluoromethoxy)benzonitrile

3-Fluoro-4-(Trifluoromethoxy)Benzonitrile: A Comprehensive Overview

3-Fluoro-4-(trifluoromethoxy)benzonitrile, identified by the CAS number 886498-94-8, is a highly specialized organic compound with significant applications in various fields of chemistry and material science. This compound, characterized by its unique structure featuring a fluorine atom, a trifluoromethoxy group, and a cyano group attached to a benzene ring, has garnered attention due to its versatile properties and potential for use in advanced chemical systems.

The synthesis of 3-fluoro-4-(trifluoromethoxy)benzonitrile involves intricate multi-step reactions, often utilizing fluorination techniques and nucleophilic substitutions. Recent advancements in fluorination methods have enabled more efficient and selective pathways for the preparation of this compound, ensuring higher yields and purity. The presence of the trifluoromethoxy group imparts high electron-withdrawing effects, making this compound particularly valuable in electron-deficient aromatic systems.

In terms of applications, 3-fluoro-4-(trifluoromethoxy)benzonitrile has been extensively studied for its role in pharmaceutical chemistry. Its electron-deficient nature makes it an ideal candidate for designing bioactive molecules with potential anti-inflammatory, antiviral, or anticancer properties. Recent research has highlighted its ability to modulate specific cellular pathways, offering promising leads for drug development.

Beyond pharmaceuticals, this compound has found utility in materials science, particularly in the development of advanced polymers and electronic materials. The cyano group's strong electron-withdrawing effect enhances the compound's compatibility with various polymerization techniques, leading to the creation of high-performance materials with tailored electronic properties.

The environmental impact of 3-fluoro-4-(trifluoromethoxy)benzonitrile has also been a focus of recent studies. Researchers have investigated its biodegradation pathways and toxicity profiles to assess its safety for industrial and commercial applications. Findings suggest that while the compound exhibits moderate biodegradability under specific conditions, further research is needed to optimize its environmental footprint.

In conclusion, 3-fluoro-4-(trifluoromethoxy)benzonitrile, CAS number 886498-94-8, stands as a testament to the ingenuity of modern chemical synthesis and its diverse applications across multiple disciplines. As ongoing research continues to uncover new potentials for this compound, it is poised to play an increasingly significant role in advancing both scientific understanding and technological innovation.

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