loader
Please Wait
Applying Filters...
menu
    • menu

    Technical details about CAS 96606-37-0, learn more about the structure, uses, toxicity, action, side effects and more

    Client Email Product
    EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

    Virtual Booth

    Contact Supplier

    Bora Pharmaceuticals- Making success more certain.

    Virtual Booth

    Contact Supplier

    Polfa Tarchomin is a leading Polish pharmaceutical company with 200 year tradition in manufacture and sale of pharmaceutical products.

    Virtual Booth

    Contact Supplier

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

    Virtual Booth

    Contact Supplier

    Axplora- The partner of choice for complex APIs.

    Virtual Booth

    Contact Supplier

    Fareva is a one-stop-shop for API/HPAPI, OSD & Sterile products, is USFDA, EMA and PMDA-inspected and has multiple NDA & ANDA filings.

    Virtual Booth

    Contact Supplier

    Menu

    CAS 96606-37-0

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    2D Structure
    Also known as: 96606-37-0, Benzonitrile, 2,4,6-trifluoro-, Mfcd00042399, 103498-69-7, Benzonitrile, 2,4,6-trifluoro-, radical ion(1-) (9ci), 2,4,6-trifluorobenzenecarbonitrile
    Molecular Formula
    C7H2F3N
    Molecular Weight
    157.09  g/mol
    InChI Key
    HTKFGTCCOJIUIK-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,4,6-trifluorobenzonitrile
    2.1.2 InChI
    InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
    2.1.3 InChI Key
    HTKFGTCCOJIUIK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1F)C#N)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 96606-37-0

    2. Benzonitrile, 2,4,6-trifluoro-

    3. Mfcd00042399

    4. 103498-69-7

    5. Benzonitrile, 2,4,6-trifluoro-, Radical Ion(1-) (9ci)

    6. 2,4,6-trifluorobenzenecarbonitrile

    7. 2,4,6-ditrfluorobenzonitrile

    8. Schembl185766

    9. 2,4,6-trifluoro-benzonitrile

    10. Dtxsid80353182

    11. Zinc164883

    12. Act09592

    13. Bcp13068

    14. 2,4,6-trifluorobenzonitrile, 97%

    15. Bbl102000

    16. Ck2158

    17. Stl555797

    18. Akos005762911

    19. Ac-4107

    20. Cs-w017738

    21. As-45869

    22. Sy006748

    23. Db-019830

    24. Am20050016

    25. Ft-0609863

    26. T1908

    2.3 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 157.09 g/mol
    Molecular Formula C7H2F3N
    XLogP31.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass157.01393355 g/mol
    Monoisotopic Mass157.01393355 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity173
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1