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    CAS 77095-51-3

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    CAS 77095-51-3
    Also known as: 77095-51-3, 1-benzofuran-6-carboxylic acid, 6-benzofurancarboxylic acid, Mfcd01006751, 6-benzofurancarboxylicacid, Schembl879386
    Molecular Formula
    C9H6O3
    Molecular Weight
    162.14  g/mol
    InChI Key
    RVDHGRQELZPGCO-UHFFFAOYSA-N
    1 2D Structure

    CAS 77095-51-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-benzofuran-6-carboxylic acid
    2.1.2 InChI
    InChI=1S/C9H6O3/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-5H,(H,10,11)
    2.1.3 InChI Key
    RVDHGRQELZPGCO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC2=C1C=CO2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 77095-51-3

    2. 1-benzofuran-6-carboxylic Acid

    3. 6-benzofurancarboxylic Acid

    4. Mfcd01006751

    5. 6-benzofurancarboxylicacid

    6. Schembl879386

    7. Benzo[b]furan-6-carboxylic Acid

    8. Dtxsid30591395

    9. Bcp16992

    10. Zinc5428878

    11. Cyclopenta[c]pyran-7-carboxylic Acid

    12. Akos006274780

    13. Cs-w020469

    14. Mb01639

    15. Ac-29750

    16. Da-19695

    17. Ds-11168

    18. Sy046615

    19. Am20041150

    20. Ft-0645503

    21. A838957

    22. J-519749

    2.3 Create Date
    2007-12-04
    3 Chemical and Physical Properties
    Molecular Weight 162.14 g/mol
    Molecular Formula C9H6O3
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass162.031694049 g/mol
    Monoisotopic Mass162.031694049 g/mol
    Topological Polar Surface Area50.4 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity190
    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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