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    CAS 82104-74-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 82104-74-3, 1-oxo-1,3-dihydroisobenzofuran-5-carbonitrile, 1-oxo-3h-2-benzofuran-5-carbonitrile, 5-cyano phthalide, 1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile, 5-isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-
    Molecular Formula
    C9H5NO2
    Molecular Weight
    159.14  g/mol
    InChI Key
    XEEGWTLAFIZLSF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-oxo-3H-2-benzofuran-5-carbonitrile
    2.1.2 InChI
    InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
    2.1.3 InChI Key
    XEEGWTLAFIZLSF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2=C(C=CC(=C2)C#N)C(=O)O1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 82104-74-3

    2. 1-oxo-1,3-dihydroisobenzofuran-5-carbonitrile

    3. 1-oxo-3h-2-benzofuran-5-carbonitrile

    4. 5-cyano Phthalide

    5. 1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile

    6. 5-isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-

    7. Mfcd01072882

    8. 1,3-dihydro-1-oxoisobenzofuran-5-carbonitrile

    9. 5-cyanophthalid

    10. Einecs 279-900-2

    11. 5-cyanophthalide, 97%

    12. Ec 279-900-2

    13. Schembl1641

    14. Dtxsid40868641

    15. Zinc337934

    16. Amy40169

    17. Bcp13095

    18. Ac9502

    19. Akos015836116

    20. Ac-5340

    21. Cs-w016184

    22. As-11983

    23. Bp-12876

    24. Sy051382

    25. Db-056572

    26. Diethyl 1-butylpyrrolidine-2,5-dicarboxylate

    27. Ft-0620351

    28. 104c743

    29. A840246

    30. Ar-011/40257489

    31. W-104188

    2.3 Create Date
    2005-07-09
    3 Chemical and Physical Properties
    Molecular Weight 159.14 g/mol
    Molecular Formula C9H5NO2
    XLogP30.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass159.032028402 g/mol
    Monoisotopic Mass159.032028402 g/mol
    Topological Polar Surface Area50.1 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity253
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1