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    CAS 533-68-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ethyl 2-bromobutanoate, 533-68-6, Dl-ethyl 2-bromobutyrate, 2-bromobutanoic acid ethyl ester, Butanoic acid, 2-bromo-, ethyl ester, 2-bromobutyric acid ethyl ester
    Molecular Formula
    C6H11BrO2
    Molecular Weight
    195.05  g/mol
    InChI Key
    XIMFCGSNSKXPBO-UHFFFAOYSA-N
    FDA UNII
    SB2GD08LJA
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-bromobutanoate
    2.1.2 InChI
    InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
    2.1.3 InChI Key
    XIMFCGSNSKXPBO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C(=O)OCC)Br
    2.2 Other Identifiers
    2.2.1 UNII
    SB2GD08LJA
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ethyl 2-bromobutanoate

    2. 533-68-6

    3. Dl-ethyl 2-bromobutyrate

    4. 2-bromobutanoic Acid Ethyl Ester

    5. Butanoic Acid, 2-bromo-, Ethyl Ester

    6. 2-bromobutyric Acid Ethyl Ester

    7. Ethyl Alpha-bromobutyrate

    8. Ethyl .alpha.-bromobutyrate

    9. Nsc 8855

    10. Sb2gd08lja

    11. Butyric Acid, 2-bromo-, Ethyl Ester

    12. 2-bromo-butyric Acid Ethyl Ester

    13. Nsc-8855

    14. 2-bromo-butanoicaciethylester

    15. Unii-sb2gd08lja

    16. Ethyl Bromobutyrate

    17. Ethyl Bromobutanoate

    18. Einecs 208-574-6

    19. Ethyl2-bromobutanoate

    20. Ethyl-2-bromobutyrate

    21. Ethyl 2-bromo-butyrate

    22. Ai3-52371

    23. Ethyl 2-bromo-n-butyrate

    24. Ec 208-574-6

    25. Bromobutyric Acid Ethyl Ester

    26. Ethyl (rs)-2-bromobutyrate

    27. Ethyl 2-bromobutyrate, 99%

    28. Schembl189345

    29. Bromo-butyric Acid Ethyl Ester

    30. Ethyl .alpha.-bromo-n-butyrate

    31. Dtxsid30870591

    32. Nsc8855

    33. 2-bromo-butanoic Acid Ethyl Ester

    34. Str03819

    35. Mfcd00000155

    36. .alpha.-bromobutyric Acid Ethyl Ester

    37. Akos000121219

    38. Akos017278407

    39. Cs-w010634

    40. .alpha.-bromo-n-butyric Acid Ethyl Ester

    41. Db-029736

    42. B0800

    43. Ft-0626264

    44. A22906

    45. D70575

    46. Ethyl .alpha.-bromobutyrate, (+/-)-

    47. .alpha.-bromobutyric Acid Ethyl Ester [mi]

    48. J-520413

    49. Q27289120

    50. F2190-0280

    51. 2-bromobutanoic Acid Ethyl Ester;alpha-bromo-n-butyric Acid Ethyl Ester

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 195.05 g/mol
    Molecular Formula C6H11BrO2
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass193.99424 g/mol
    Monoisotopic Mass193.99424 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity93.1
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1