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    CAS-609-15-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 609-15-4, Ethyl 2-chloro-3-oxobutanoate, 2-chloroacetoacetic acid ethyl ester, Ethyl alpha-chloroacetoacetate, Butanoic acid, 2-chloro-3-oxo-, ethyl ester, Ethyl 2-chloro-3-oxobutyrate
    Molecular Formula
    C6H9ClO3
    Molecular Weight
    164.59  g/mol
    InChI Key
    RDULEYWUGKOCMR-UHFFFAOYSA-N
    FDA UNII
    A9GFN94N9A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-chloro-3-oxobutanoate
    2.1.2 InChI
    InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
    2.1.3 InChI Key
    RDULEYWUGKOCMR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(C(=O)C)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    A9GFN94N9A
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. A 21960

    2. A-21960

    2.3.2 Depositor-Supplied Synonyms

    1. 609-15-4

    2. Ethyl 2-chloro-3-oxobutanoate

    3. 2-chloroacetoacetic Acid Ethyl Ester

    4. Ethyl Alpha-chloroacetoacetate

    5. Butanoic Acid, 2-chloro-3-oxo-, Ethyl Ester

    6. Ethyl 2-chloro-3-oxobutyrate

    7. Ethyl-2-chloracetoacetate

    8. 2-chloro-3-oxobutyric Acid Ethyl Ester

    9. A 21960

    10. 2-chloro-3-oxobutanoic Acid, Ethyl Ester

    11. Acetoacetic Acid, 2-chloro-, Ethyl Ester

    12. Nsc 78426

    13. Ethyl .alpha.-chloroacetoacetate

    14. Ethyl 2-chloracetoacetate

    15. Ethyl-2-chloroacetoacetate

    16. A9gfn94n9a

    17. 2-chloro-3-oxo-butyric Acid Ethyl Ester

    18. Dtxsid3049330

    19. Nsc-78426

    20. A-21960

    21. Acetoacetic Acid, 2-chloro-, Ethyl Ester (8ci)

    22. Ethyl2-chloroacetoacetate

    23. Ccris 6889

    24. Einecs 210-180-4

    25. Ethyl2-chloro-3-oxobutanoate

    26. Mfcd00009141

    27. Ethyl 2-choroacetoacetate

    28. 2-cl-ace

    29. Unii-a9gfn94n9a

    30. Ec 210-180-4

    31. Ethyl 2-chloro-acetoacetate

    32. Ethyl 2-chloroaceto-acetate

    33. Ethyl-2-chloro Acetoacetate

    34. Ethyl-2-chloro-acetoacetate

    35. Schembl54869

    36. Ethyl-2-chloro-3oxobutanoate

    37. Ethyl 2-chloro-3-oxobutanate

    38. Ethyl-alpha-chloroacetoacetate

    39. Ethyl-2-chloro-3-oxobutanoate

    40. Ethyl 2-chloro-3-oxo-butyrate

    41. Chembl3186400

    42. Dtxcid8029286

    43. Alphachloroacetoacetic Ethyl Ester

    44. Ethyl 2-chloroacetoacetate, 95%

    45. Amy40194

    46. Bcp17354

    47. Nsc78426

    48. Tox21_202936

    49. 2-chloro Acetoacetic Acid Ethyl Ester

    50. Akos000269010

    51. Akos016039405

    52. Cs-w018512

    53. Ncgc00260482-01

    54. Cas-609-15-4

    55. A8472

    56. Ft-0611898

    57. En300-20317

    58. D77847

    59. F2190-0285

    60. Ethyl 2-chloroacetoacetate, Produced By Wacker Chemie Ag, Burghausen, Germany, >=96% (gc)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 164.59 g/mol
    Molecular Formula C6H9ClO3
    XLogP31.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area43.4
    Heavy Atom Count10
    Formal Charge0
    Complexity144
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1