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    CAS 16859-59-9

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    CAS 16859-59-9
    Also known as: 16859-59-9, O-phthalaldehydic acid, Hydroxyphthalide, Chebi:495639, Mfcd00956142, 3-hydroxyphthalide
    Molecular Formula
    C8H6O3
    Molecular Weight
    150.13  g/mol
    InChI Key
    JKNKNWJNCOJPLI-UHFFFAOYSA-N
    1 2D Structure

    CAS 16859-59-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-hydroxy-3H-2-benzofuran-1-one
    2.1.2 InChI
    InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H
    2.1.3 InChI Key
    JKNKNWJNCOJPLI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(OC2=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 16859-59-9

    2. O-phthalaldehydic Acid

    3. Hydroxyphthalide

    4. Chebi:495639

    5. Mfcd00956142

    6. 3-hydroxyphthalide

    7. 3-hydroxy-3h-2-benzofuran-1-one

    8. Schembl228037

    9. Chembl234051

    10. Schembl18705376

    11. Amy7661

    12. 3-hydroxy-3h-isobenzofuran-1-one

    13. 3-hydroxybenzo[c]furan-1(3h)-one

    14. 3-hydroxy-2-benzofuran-1(3h)-one

    15. Da-09450

    16. Ds-19761

    17. Sy270554

    18. Cs-0143440

    19. Ft-0771570

    20. H1754

    21. D71106

    22. Q27105161

    2.3 Create Date
    2005-09-11
    3 Chemical and Physical Properties
    Molecular Weight 150.13 g/mol
    Molecular Formula C8H6O3
    XLogP30.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass150.031694049 g/mol
    Monoisotopic Mass150.031694049 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity178
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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