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    BUILDING BLOCK

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    Chemistry

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    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
    CAS 16859-59-9
    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

    BUILDING BLOCK

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