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    CAS 82104-74-3

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    CAS 82104-74-3
    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

    CAS 82104-74-3

    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
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              LUNA Chemicals Co.,Ltd. markets and manufactures world-class quality Active Pharmaceutical Ingredients and intermediate chemicals for generic pharmaceutical companies. Our Development Team focus strategically on the core therapeutic areas: cardiovascular, anti-depressant, allergic, healthcare and plant extraction. We provide technical support and efficient regulatory documentation for manufacturers, intellectual property(IP) was always carefully considered as well. We also provide excellent outsourcing services to customers and laboratory support.
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