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    CAS 119736-16-2

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    CAS 119736-16-2
    Also known as: 119736-16-2, 4-oxo-3-phenylmethoxypyran-2-carboxylic acid, 4-oxo-3-[(phenylmethyl)oxy]-4h-pyran-2-carboxylic acid, Mfcd22741607, 4h-pyran-2-carboxylic acid, 4-oxo-3-(phenylmethoxy)-, Bpca
    Molecular Formula
    C13H10O5
    Molecular Weight
    246.21  g/mol
    InChI Key
    KJSJBKBZMGSIPT-UHFFFAOYSA-N
    1 2D Structure

    CAS 119736-16-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-oxo-3-phenylmethoxypyran-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H10O5/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)
    2.1.3 InChI Key
    KJSJBKBZMGSIPT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)COC2=C(OC=CC2=O)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 119736-16-2

    2. 4-oxo-3-phenylmethoxypyran-2-carboxylic Acid

    3. 4-oxo-3-[(phenylmethyl)oxy]-4h-pyran-2-carboxylic Acid

    4. Mfcd22741607

    5. 4h-pyran-2-carboxylic Acid, 4-oxo-3-(phenylmethoxy)-

    6. Bpca

    7. Schembl86223

    8. 4-oxo-3-(phenylmethoxy)-4h-pyran-2-carboxylic Acid

    9. Schembl3308907

    10. Amy12435

    11. Akos025289751

    12. Zinc113083939

    13. Pb39837

    14. Ac-28740

    15. As-51745

    16. Da-24987

    17. Sy232339

    18. Cs-0051716

    19. Ft-0731417

    20. 3-benzyloxy-4-oxo-4h-pyran-2-carboxylic Acid

    21. P13425

    22. 3-(benzyloxy)-4-oxo-4h-pyran-2-carboxylicacid

    23. A858085

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 246.21 g/mol
    Molecular Formula C13H10O5
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass246.05282342 g/mol
    Monoisotopic Mass246.05282342 g/mol
    Topological Polar Surface Area72.8 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity402
    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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