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    CAS 421552-12-7

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    CAS 421552-12-7
    Also known as: 421552-12-7, 2-(bromomethyl)-4-fluorobenzonitrile, 2-cyano-5-fluorobenzylbromide, 2-bromomethyl-4-fluoro-benzonitrile, 2-bromomethyl-4-fluorobenzonitrile, Mfcd08059542
    Molecular Formula
    C8H5BrFN
    Molecular Weight
    214.03  g/mol
    InChI Key
    CHCAGFNTASDQFX-UHFFFAOYSA-N
    1 2D Structure

    CAS 421552-12-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(bromomethyl)-4-fluorobenzonitrile
    2.1.2 InChI
    InChI=1S/C8H5BrFN/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3H,4H2
    2.1.3 InChI Key
    CHCAGFNTASDQFX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1F)CBr)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 421552-12-7

    2. 2-(bromomethyl)-4-fluorobenzonitrile

    3. 2-cyano-5-fluorobenzylbromide

    4. 2-bromomethyl-4-fluoro-benzonitrile

    5. 2-bromomethyl-4-fluorobenzonitrile

    6. Mfcd08059542

    7. 2-cyano-5-fluoro Benzyl Bromide

    8. C8h5brfn

    9. Schembl305457

    10. Dtxsid30621181

    11. Bcp10851

    12. Cl8698

    13. Zinc14989238

    14. 2-(bromonnethyl)-4-fluorobenzonitrile

    15. Akos005063924

    16. Am62185

    17. Cs-w019482

    18. Ac-28021

    19. Ds-13966

    20. Sy013096

    21. Ft-0646215

    22. Ft-0698405

    23. A22374

    24. 552c127

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 214.03 g/mol
    Molecular Formula C8H5BrFN
    XLogP32.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass212.95894 g/mol
    Monoisotopic Mass212.95894 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity174
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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