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    CAS 2052-01-9

    PharmaCompass
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    2D Structure
    Also known as: 2052-01-9, 2-bromo-2-methylpropionic acid, 2-bromoisobutyric acid, Propanoic acid, 2-bromo-2-methyl-, Isobromobutyric acid, Alpha-bromoisobutyric acid
    Molecular Formula
    C4H7BrO2
    Molecular Weight
    167.00  g/mol
    InChI Key
    XXSPGBOGLXKMDU-UHFFFAOYSA-N
    FDA UNII
    821P2R6B0A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-bromo-2-methylpropanoic acid
    2.1.2 InChI
    InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
    2.1.3 InChI Key
    XXSPGBOGLXKMDU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C(=O)O)Br
    2.2 Other Identifiers
    2.2.1 UNII
    821P2R6B0A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2052-01-9

    2. 2-bromo-2-methylpropionic Acid

    3. 2-bromoisobutyric Acid

    4. Propanoic Acid, 2-bromo-2-methyl-

    5. Isobromobutyric Acid

    6. Alpha-bromoisobutyric Acid

    7. .alpha.-bromoisobutyric Acid

    8. 2-bromo-2-methyl-propanoic Acid

    9. Propionic Acid, 2-bromo-2-methyl-

    10. Alpha-bromoisobutyricacid

    11. Mfcd00004168

    12. 821p2r6b0a

    13. Nsc-41213

    14. 2-bromo-2-methyl-d3-propionic-3,3,3-d3 Acid

    15. Ccris 9046

    16. Bromoisobutyric Acid

    17. Einecs 218-139-2

    18. Nsc 41213

    19. Bromo-isobutyric Acid

    20. Alpha-bromo-alpha-methylpropionic Acid

    21. 2-bromo-iso-butyric Acid

    22. Schembl138469

    23. Unii-821p2r6b0a

    24. 2-methyl-2-bromopropionic Acid

    25. 3-(3-hydroxyphenyl)benzoicacid

    26. 2-bromo-2-methylproprionic Acid

    27. Dtxsid8062151

    28. Xxspgboglxkmdu-uhfffaoysa-

    29. Nsc41213

    30. Stl268877

    31. Akos015841143

    32. 2-bromo-2-methylpropionic Acid, 98%

    33. Cs-w017850

    34. As-13185

    35. Bromo-2-methylpropionic Acid, 2-

    36. .alpha.-bromoisobutyric Acid [mi]

    37. .alpha.-bromo-.alpha.-methylpropionic Acid

    38. Db-020589

    39. Am20090161

    40. B0605

    41. Ft-0611570

    42. En300-95625

    43. Alpha-bromoisobutyric Acid, Purum, >=98.0% (gc)

    44. W-107612

    45. Q27269291

    46. B2p

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 167.00 g/mol
    Molecular Formula C4H7BrO2
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area37.3
    Heavy Atom Count7
    Formal Charge0
    Complexity87.7
    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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