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    CAS 594-16-1

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 594-16-1, Propane, 2,2-dibromo-, Gh5ndu3b4e, 2,2-dibromopropane,98%, Einecs 209-828-9, Dibromo propane
    Molecular Formula
    C3H6Br2
    Molecular Weight
    201.89  g/mol
    InChI Key
    ARITXYXYCOZKMU-UHFFFAOYSA-N
    FDA UNII
    GH5NDU3B4E
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,2-dibromopropane
    2.1.2 InChI
    InChI=1S/C3H6Br2/c1-3(2,4)5/h1-2H3
    2.1.3 InChI Key
    ARITXYXYCOZKMU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(Br)Br
    2.2 Other Identifiers
    2.2.1 UNII
    GH5NDU3B4E
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 594-16-1

    2. Propane, 2,2-dibromo-

    3. Gh5ndu3b4e

    4. 2,2-dibromopropane,98%

    5. Einecs 209-828-9

    6. Dibromo Propane

    7. 2-dibrompropan

    8. 2,2-dibromo-propane

    9. Unii-gh5ndu3b4e

    10. 2,2-dibromopropan

    11. Schembl1013573

    12. Dtxsid0060482

    13. Zinc2034561

    14. Mfcd00000119

    15. Akos015918333

    16. As-57001

    17. Db-000126

    18. D1409

    19. Ft-0609206

    20. T71108

    21. 594d161

    22. J-802047

    23. Q5651169

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 201.89 g/mol
    Molecular Formula C3H6Br2
    XLogP32.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count0
    Rotatable Bond Count0
    Exact Mass201.88158 g/mol
    Monoisotopic Mass199.88363 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count5
    Formal Charge0
    Complexity27.9
    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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