Cas no 137218-25-8 (2-[2-(trifluoromethoxy)phenyl]acetonitrile)

2-[2-(Trifluoromethoxy)phenyl]acetonitrile is a versatile organic intermediate primarily used in pharmaceutical and agrochemical synthesis. Its key structural features include a phenyl ring substituted with a trifluoromethoxy group and an acetonitrile moiety, which enhance its reactivity in nucleophilic and electrophilic transformations. The trifluoromethoxy group contributes to increased lipophilicity and metabolic stability, making it valuable in the design of bioactive compounds. This compound is particularly useful in the preparation of heterocycles and functionalized aromatic derivatives. Its high purity and consistent quality ensure reliable performance in coupling reactions, cyanation processes, and other fine chemical applications. Proper handling under inert conditions is recommended due to its sensitivity to moisture and air.
2-[2-(trifluoromethoxy)phenyl]acetonitrile structure
137218-25-8 structure
Product Name:2-[2-(trifluoromethoxy)phenyl]acetonitrile
CAS No:137218-25-8
MF:C9H6F3NO
MW:201.14525270462
MDL:MFCD00236326
CID:64464
PubChem ID:87559256
Update Time:2025-06-30

2-[2-(trifluoromethoxy)phenyl]acetonitrile Chemical and Physical Properties

Names and Identifiers

    • 2-(Trifluoromethoxy)phenylacetonitrile
    • 2-Trifluoromethoxybenzyl Cyanide
    • 1(2-(TRIFLUOROMETHOXY)PHENYL)ACETONITRILE
    • 2-(2-(trifluoromethoxy)phenyl)acetonitrile
    • 2-(trifluoromethoxy)Benzeneacetonitrile
    • 2-(Trifluoromethoxy)benzyl cyanide
    • 2-Triflnoromethoxybenzyl cyanide
    • 2-[2-(trifluoromethoxy)phenyl]acetonitrile
    • 2-trifluoromethoxybenzylcyanide
    • Benzeneacetonitrile, 2-(trifluoromethoxy)-
    • (2-trifluoromethoxy-phenyl)-acetonitrile
    • 2-[2-(trifluoromethoxy)phenyl]ethanenitrile
    • PubChem4217
    • KSC52
    • 2-(2-trifluoromethoxyphenyl)acetonitrile
    • 2-(Trifluoromethoxy)phenylacetonitrile, 97%
    • PS-8203
    • A21910
    • CK2054
    • AKOS015853093
    • AC-16918
    • SCHEMBL625370
    • T2365
    • FT-0608948
    • 137218-25-8
    • SY009370
    • DTXSID20380472
    • J-006983
    • 2-trifluoromethoxyphenylacetonitrile
    • MFCD00236326
    • AC-26153
    • CS-0081169
    • 4-trifluoromethylbenzyl cyanide
    • DB-019554
    • MDL: MFCD00236326
    • Inchi: 1S/C9H6F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
    • InChI Key: OIKWCWVMUBCXJM-UHFFFAOYSA-N
    • SMILES: FC(OC1C=CC=CC=1CC#N)(F)F

Computed Properties

  • Exact Mass: 201.04000
  • Monoisotopic Mass: 201.04
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 230
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8
  • Topological Polar Surface Area: 33

Experimental Properties

  • Color/Form: Colorless liquid
  • Density: 1.28?g/mL?at 25?°C(lit.)
  • Boiling Point: 222-223?°C(lit.)
  • Flash Point: Degrees Fahrenheit:>230°F
    Degrees Celsius:>110°C
  • Refractive Index: n20/D 1.449(lit.)
  • PSA: 33.02000
  • LogP: 2.65128
  • Solubility: Insoluble in water

2-[2-(trifluoromethoxy)phenyl]acetonitrile Security Information

2-[2-(trifluoromethoxy)phenyl]acetonitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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Additional information on 2-[2-(trifluoromethoxy)phenyl]acetonitrile

Professional Introduction to 2-[2-(trifluoromethoxy)phenyl]acetonitrile (CAS No. 137218-25-8)

2-[2-(trifluoromethoxy)phenyl]acetonitrile, with the CAS number 137218-25-8, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and medicinal research. This compound belongs to the class of nitrile derivatives and features a phenyl ring substituted with a trifluoromethoxy group, making it a versatile intermediate in the synthesis of various biologically active molecules.

The structural motif of 2-[2-(trifluoromethoxy)phenyl]acetonitrile incorporates a cyano group (-CN) attached to a benzene ring that is further functionalized with a trifluoromethoxy moiety. The presence of the trifluoromethoxy group introduces electron-withdrawing effects, which can modulate the reactivity and electronic properties of the aromatic system. This feature makes the compound particularly useful in designing molecules with enhanced binding affinity and metabolic stability, key criteria for drug development.

In recent years, there has been a surge in research focusing on fluorinated aromatic compounds due to their unique physicochemical properties. The introduction of fluorine atoms, especially in the form of trifluoromethoxy groups, has been shown to improve the pharmacokinetic profiles of drug candidates. For instance, fluorinated compounds often exhibit increased lipophilicity, reduced metabolic degradation, and improved oral bioavailability. These attributes are critical for developing drugs that can effectively reach their target sites in the body.

The utility of 2-[2-(trifluoromethoxy)phenyl]acetonitrile as a building block in medicinal chemistry has been highlighted in several cutting-edge studies. Researchers have leveraged this compound to synthesize novel inhibitors targeting various therapeutic pathways. One notable area of interest is its application in developing kinase inhibitors, which are crucial for treating cancers and inflammatory diseases. The electron-deficient nature of the trifluoromethoxy-substituted phenyl ring allows for strong interactions with biological targets, enhancing the efficacy of the resulting drug molecules.

trifluoromethoxy)phenyl]acetonitrile provides a versatile handle for further functionalization. This allows chemists to introduce additional substituents or linkages, enabling the construction of complex molecular architectures. Such flexibility is invaluable in drug discovery, where the ability to modify a lead compound's structure is essential for optimizing its pharmacological properties. trifluoromethoxy)phenyl]acetonitrile and its derivatives. Molecular modeling studies have revealed insights into how the trifluoromethoxy group influences the compound's interactions with biological targets. These insights have guided experimental efforts, leading to more efficient synthetic routes and improved drug candidates. trifluoromethoxy)phenyl]acetonitrile (CAS No. 137218-25-8) is a multifaceted compound with significant potential in pharmaceutical research. Its unique structural features make it an excellent intermediate for synthesizing biologically active molecules with enhanced pharmacological properties. As research continues to uncover new applications for fluorinated aromatic compounds, compounds like 2-[2-(trifluoromethoxy)phenyl]acetonitrile will undoubtedly remain at the forefront of drug discovery efforts.
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