Cas no 122454-46-0 (4-(Trifluoromethoxy)benzoyl Acetonitrile)

4-(Trifluoromethoxy)benzoyl Acetonitrile structure
122454-46-0 structure
Product Name:4-(Trifluoromethoxy)benzoyl Acetonitrile
CAS No:122454-46-0
MF:C10H6F3NO2
MW:229.155353069305
MDL:MFCD00052146
CID:137599
PubChem ID:2777239
Update Time:2025-10-29

4-(Trifluoromethoxy)benzoyl Acetonitrile Chemical and Physical Properties

Names and Identifiers

    • Benzenepropanenitrile, b-oxo-4-(trifluoromethoxy)-
    • 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
    • 4-(Trifluoromethoxy)benzoyl acetonitrile
    • BUTTPARK 81\09-11
    • 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propionitrile
    • 3-CHLORO-2-6-(TRIFLUOROMETHYL)PHENYL ACETONITRILE
    • 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propionitrile, 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
    • 4-(Trifluoromethoxy)benzoylacetonitrile97%
    • 4-(Trifluoromethoxy)benzoylacetonitrile 97%
    • MFCD00052146
    • HMS555G13
    • 4-(trifluoromethoxy)benzoylacetonitrile
    • A804896
    • 122454-46-0
    • 3-Oxo-3-(4-(trifluoromethoxy)phenyl)propanenitrile
    • 3-oxidanylidene-3-[4-(trifluoromethyloxy)phenyl]propanenitrile
    • AKOS007930756
    • (4-trifluoromethoxybenzoyl)acetonitrile
    • SCHEMBL136576
    • DTXSID90380429
    • W-205149
    • FT-0616884
    • Benzenepropanenitrile,b-oxo-4-(trifluoromethoxy)-
    • BH-0416
    • CS-0081145
    • Maybridge1_004897
    • Benzenepropanenitrile, beta-oxo-4-(trifluoromethoxy)-
    • C77813
    • DB-041670
    • 4-(Trifluoromethoxy)benzoyl Acetonitrile
    • MDL: MFCD00052146
    • Inchi: 1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
    • InChI Key: IYZQGBBCANKWMX-UHFFFAOYSA-N
    • SMILES: FC(OC1C=CC(C(CC#N)=O)=CC=1)(F)F

Computed Properties

  • Exact Mass: 229.03500
  • Monoisotopic Mass: 229.035
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 297
  • 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: 50.1A^2
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 2.7

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.338
  • Melting Point: 82-84°C
  • Boiling Point: 315.4 oC at 760 mmHg
  • Flash Point: 144.6 oC
  • PSA: 50.09000
  • LogP: 2.68158
  • Solubility: Not determined

4-(Trifluoromethoxy)benzoyl Acetonitrile Security Information

  • Hazard Statement: Toxic
  • Hazardous Material transportation number:3439
  • Hazard Category Code: 20/21/22-36/37/38
  • Safety Instruction: S26-S36/37/39
  • Hazardous Material Identification: T
  • HazardClass:TOXIC
  • Safety Term:S26;S36/37/39
  • Risk Phrases:R20/21/22

4-(Trifluoromethoxy)benzoyl 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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4-(Trifluoromethoxy)benzoyl Acetonitrile Related Literature

Additional information on 4-(Trifluoromethoxy)benzoyl Acetonitrile

4-(Trifluoromethoxy)benzoyl Acetonitrile (CAS 122454-46-0): Properties, Applications, and Market Insights

4-(Trifluoromethoxy)benzoyl Acetonitrile (CAS 122454-46-0) is a specialized organic compound that has gained significant attention in pharmaceutical and agrochemical research. This trifluoromethoxy-substituted benzoyl derivative exhibits unique chemical properties due to its molecular structure, featuring both electron-withdrawing groups and a reactive acetonitrile moiety. The presence of the trifluoromethoxy group (-OCF?) enhances the compound's lipophilicity and metabolic stability, making it particularly valuable in drug discovery applications.

The growing demand for fluorinated building blocks in medicinal chemistry has positioned 4-(Trifluoromethoxy)benzoyl Acetonitrile as an important intermediate. Researchers frequently search for "CAS 122454-46-0 applications" or "4-(Trifluoromethoxy)benzoyl Acetonitrile synthesis" as they explore novel synthetic routes for bioactive molecules. The compound's versatility stems from its ability to participate in various reactions, including Knoevenagel condensations and nucleophilic substitutions, which are fundamental in creating diverse molecular architectures.

Recent studies highlight the potential of 4-(Trifluoromethoxy)benzoyl Acetonitrile in developing crop protection agents and pharmaceutical intermediates. The agrochemical industry particularly values this compound for its potential in creating next-generation pesticides with improved environmental profiles. Common search queries like "4-(Trifluoromethoxy)benzoyl Acetonitrile price" and "buy 122454-46-0" reflect the commercial interest in this specialty chemical.

From a synthetic chemistry perspective, 4-(Trifluoromethoxy)benzoyl Acetonitrile serves as a valuable precursor for heterocyclic compounds. Its acetonitrile group can be transformed into various functional groups, enabling the construction of pyrimidines, pyrazoles, and other nitrogen-containing heterocycles that are prevalent in bioactive molecules. The compound's electron-deficient aromatic system also makes it suitable for cross-coupling reactions, which are widely used in modern organic synthesis.

The market for 4-(Trifluoromethoxy)benzoyl Acetonitrile has shown steady growth, driven by increasing R&D activities in small molecule drug discovery. Industry analysts tracking "CAS 122454-46-0 market trends" note its expanding applications in kinase inhibitor development and GPCR-targeted therapeutics. The compound's unique combination of fluorine chemistry and reactive nitrile functionality offers distinct advantages in medicinal chemistry optimization programs.

Quality control aspects of 4-(Trifluoromethoxy)benzoyl Acetonitrile are frequently discussed in technical forums, with searches for "122454-46-0 purity standards" and "analytical methods for 4-(Trifluoromethoxy)benzoyl Acetonitrile" being particularly common. Advanced characterization techniques such as HPLC, GC-MS, and NMR spectroscopy are essential for verifying the compound's identity and assessing potential impurities that might affect downstream applications.

Environmental and regulatory considerations surrounding fluorinated compounds have led to increased interest in the sustainable synthesis of 4-(Trifluoromethoxy)benzoyl Acetonitrile. Researchers are exploring green chemistry approaches to produce this intermediate with reduced environmental impact, addressing queries like "eco-friendly synthesis of CAS 122454-46-0". These developments align with the pharmaceutical industry's growing emphasis on green chemistry principles.

The stability profile of 4-(Trifluoromethoxy)benzoyl Acetonitrile under various conditions is another area of technical interest. Storage recommendations typically suggest cool, dry environments in airtight containers to maintain the compound's integrity. Such practical handling information is frequently sought after in searches like "122454-46-0 storage conditions" and "stability of 4-(Trifluoromethoxy)benzoyl Acetonitrile".

Looking forward, the applications of 4-(Trifluoromethoxy)benzoyl Acetonitrile are expected to expand into new areas of materials science and specialty chemicals. Its structural features make it a candidate for developing advanced functional materials with specific electronic or optical properties. The compound's versatility ensures its continued relevance in chemical research, supported by ongoing investigations into its potential applications across multiple scientific disciplines.

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