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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    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
    CAS 96606-37-0
    1 2D Structure

    CAS 96606-37-0

    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

    BUILDING BLOCK

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