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    CAS 488-11-9

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 488-11-9, Bromomucic acid, (z)-2,3-dibromo-4-oxobut-2-enoic acid, 2-butenoic acid, 2,3-dibromo-4-oxo-, (2z)-, (2z)-2,3-dibromo-4-oxobut-2-enoic acid, Malealdehydic acid, dibromo-
    Molecular Formula
    C4H2Br2O3
    Molecular Weight
    257.86  g/mol
    InChI Key
    NCNYEGJDGNOYJX-IHWYPQMZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (Z)-2,3-dibromo-4-oxobut-2-enoic acid
    2.1.2 InChI
    InChI=1S/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
    2.1.3 InChI Key
    NCNYEGJDGNOYJX-IHWYPQMZSA-N
    2.1.4 Canonical SMILES
    C(=O)C(=C(C(=O)O)Br)Br
    2.1.5 Isomeric SMILES
    C(=O)/C(=C(\C(=O)O)/Br)/Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 488-11-9

    2. Bromomucic Acid

    3. (z)-2,3-dibromo-4-oxobut-2-enoic Acid

    4. 2-butenoic Acid, 2,3-dibromo-4-oxo-, (2z)-

    5. (2z)-2,3-dibromo-4-oxobut-2-enoic Acid

    6. Malealdehydic Acid, Dibromo-

    7. (2z)-2,3-dibromo-4-oxo-2-butenoic Acid

    8. Mfcd00063745

    9. 2-butenoic Acid, 2,3-dibromo-4-oxo-, (z)-

    10. 2,3-dibromo-4-oxo-2-butenoic Acid

    11. Mucobromicacid

    12. Ccris 6704

    13. Einecs 207-670-5

    14. Nsc 12426

    15. Ai3-16061

    16. Mucobromic Acid, 99%

    17. (z)-2,3-dibromo-4-oxo-but-2-enoic Acid

    18. Dibromoaldehydoacrylic Acid

    19. Schembl319076

    20. Mucobromic Acid;2,3-dibromo-4-oxo-2-butenoic Acid

    21. 2,3-dibromomaleic Aldehyde Acid

    22. A,b-dibromo-b-formylacrylic Acid

    23. Dtxsid20883397

    24. Nsc12426

    25. Zinc1724510

    26. Nsc-12426

    27. Stl194197

    28. Akos003625055

    29. 2-butenoic Acid, 2,3-dibromo-4-oxo-

    30. (z)-2,3-dibromo-4-oxobut-2-enoicacid

    31. Bp-10120

    32. 2-butenoic Acid,3-dibromo-4-oxo-, (z)-

    33. M0471

    34. D78114

    35. 488m119

    36. A815495

    37. A827609

    38. J-610084

    39. Mucobromic Acid 2,3-dibromo-4-oxo-2-butenoic Acid

    40. W-106039

    41. F2191-0142

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 257.86 g/mol
    Molecular Formula C4H2Br2O3
    XLogP31.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass257.83502 g/mol
    Monoisotopic Mass255.83707 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity173
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1