Cas no 136514-17-5 (2,3,6-Trifluorobenzonitrile)

2,3,6-Trifluorobenzonitrile is a fluorinated aromatic nitrile compound with the molecular formula C?H?F?N. Its structure features three fluorine substituents at the 2, 3, and 6 positions of the benzene ring, enhancing its electron-withdrawing properties and reactivity. This compound is commonly used as a key intermediate in pharmaceutical and agrochemical synthesis, particularly in the development of active ingredients requiring selective fluorination. The presence of fluorine atoms improves metabolic stability and bioavailability in derived compounds. Its high purity and well-defined reactivity make it suitable for cross-coupling reactions, nucleophilic substitutions, and other fine chemical applications. Proper handling is advised due to its potential toxicity and sensitivity to moisture.
2,3,6-Trifluorobenzonitrile structure
2,3,6-Trifluorobenzonitrile structure
Product Name:2,3,6-Trifluorobenzonitrile
CAS No:136514-17-5
MF:C7H2F3N
MW:157.092691898346
MDL:MFCD00012287
CID:64431
PubChem ID:24858823
Update Time:2025-11-01

2,3,6-Trifluorobenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 2,3,6-Trifluorobenzonitrile
    • 2,3,4-TRI-O-BENZOYL-A-L-FUCOPYRANOSYL TRICHLOROACETIMIDATE
    • 2,3,6-trifluorobenzenecarbonitrile
    • 2,3,6-trifluoro-benzonitrile
    • 2,3,6-trifluoronitrile
    • InChI=1/C7H2F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
    • J-006856
    • EN300-173663
    • YWTXHALVWAISPR-UHFFFAOYSA-
    • FT-0609482
    • Benzonitrile, 2,3,6-trifluoro-
    • MFCD00012287
    • PS-10162
    • 136514-17-5
    • AC-4105
    • SCHEMBL186689
    • AKOS006220484
    • AM61316
    • SY018782
    • DTXSID40159829
    • 2,3,6-Trifluorobenzonitrile, 99%
    • CK2157
    • CS-W001185
    • A20984
    • DTXCID9082320
    • DB-019692
    • MDL: MFCD00012287
    • Inchi: 1S/C7H2F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
    • InChI Key: YWTXHALVWAISPR-UHFFFAOYSA-N
    • SMILES: FC1C(=CC=C(C=1C#N)F)F
    • BRN: 5427616

Computed Properties

  • Exact Mass: 157.01400
  • Monoisotopic Mass: 157.014
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 185
  • 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: 1.9
  • Topological Polar Surface Area: 23.8A^2

Experimental Properties

  • Color/Form: Colorless liquid
  • Density: 1.359
  • Boiling Point: 179°C
  • Flash Point: 79 oC
  • Refractive Index: 1.4706
  • PSA: 23.79000
  • LogP: 1.97558
  • Solubility: Not determined

2,3,6-Trifluorobenzonitrile Security Information

2,3,6-Trifluorobenzonitrile 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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2,3,6-Trifluorobenzonitrile Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:136514-17-5)2,3,6-Trifluorobenzonitrile
Order Number:A20984
Stock Status:in Stock
Quantity:25g
Purity:99%
Pricing Information Last Updated:Monday, 2 September 2024 16:01
Price ($):184.0

2,3,6-Trifluorobenzonitrile Related Literature

Additional information on 2,3,6-Trifluorobenzonitrile

Recent Advances in the Application of 2,3,6-Trifluorobenzonitrile (CAS: 136514-17-5) in Chemical Biology and Pharmaceutical Research

The compound 2,3,6-Trifluorobenzonitrile (CAS: 136514-17-5) has recently garnered significant attention in the field of chemical biology and pharmaceutical research due to its versatile applications in drug discovery and material science. This research briefing synthesizes the latest findings on this compound, focusing on its synthesis, reactivity, and potential therapeutic applications. Recent studies have highlighted its role as a key intermediate in the development of novel fluorinated pharmaceuticals, leveraging its unique electronic and steric properties to enhance drug efficacy and metabolic stability.

In a groundbreaking study published in the Journal of Medicinal Chemistry, researchers demonstrated the utility of 2,3,6-Trifluorobenzonitrile as a precursor in the synthesis of fluorinated kinase inhibitors. The study revealed that the trifluoromethyl groups significantly improved the binding affinity of the inhibitors to their target proteins, while the nitrile group facilitated further functionalization. This dual functionality underscores the compound's potential in the design of next-generation therapeutics for oncology and inflammatory diseases.

Another notable application of 2,3,6-Trifluorobenzonitrile was reported in the field of agrochemicals. A recent patent application disclosed its use in the synthesis of novel herbicides with enhanced selectivity and environmental safety. The compound's fluorine atoms were found to play a critical role in modulating the herbicidal activity, offering a promising avenue for sustainable agricultural practices.

From a synthetic chemistry perspective, advancements in the catalytic fluorination of benzonitrile derivatives have streamlined the production of 2,3,6-Trifluorobenzonitrile. A study in Angewandte Chemie detailed a palladium-catalyzed C-H fluorination protocol that achieved high yields and regioselectivity, addressing previous challenges in the large-scale synthesis of this compound. This methodological innovation is expected to facilitate broader adoption of 2,3,6-Trifluorobenzonitrile in industrial and academic settings.

Looking ahead, the unique properties of 2,3,6-Trifluorobenzonitrile position it as a valuable building block in the development of fluorinated compounds with tailored biological activities. Ongoing research is exploring its potential in the design of PET imaging agents and covalent inhibitors, further expanding its utility in biomedical applications. As the field continues to evolve, this compound is poised to play a pivotal role in advancing both chemical biology and pharmaceutical sciences.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:136514-17-5)2,3,6-Trifluorobenzonitrile
A20984
Purity:99%
Quantity:25g
Price ($):184.0
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