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    CAS-626-39-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 626-39-1, Benzene, 1,3,5-tribromo-, 1,3,5-tribromo-benzene, O3td0u1oaq, Mfcd00000080, Nsc-62439
    Molecular Formula
    C6H3Br3
    Molecular Weight
    314.80  g/mol
    InChI Key
    YWDUZLFWHVQCHY-UHFFFAOYSA-N
    FDA UNII
    O3TD0U1OAQ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,3,5-tribromobenzene
    2.1.2 InChI
    InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H
    2.1.3 InChI Key
    YWDUZLFWHVQCHY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1Br)Br)Br
    2.2 Other Identifiers
    2.2.1 UNII
    O3TD0U1OAQ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 626-39-1

    2. Benzene, 1,3,5-tribromo-

    3. 1,3,5-tribromo-benzene

    4. O3td0u1oaq

    5. Mfcd00000080

    6. Nsc-62439

    7. Einecs 210-947-3

    8. Unii-o3td0u1oaq

    9. Nsc 62439

    10. Ai3-15483

    11. Nsc62439

    12. 1,5-tribromobenzene

    13. 1,3,5-tribromobezene

    14. Benzene,3,5-tribromo-

    15. Dsstox_cid_30879

    16. Nciopen2_008123

    17. Dsstox_gsid_52307

    18. Schembl24617

    19. Dtxsid3052307

    20. 1,3,5-tribromobenzene, 98%

    21. 1,3,5-tribromo Benzene

    22. Zinc388250

    23. Act03250

    24. Tox21_303951

    25. Cx1334

    26. Akos009031625

    27. Gs-3046

    28. Ncgc00357185-01

    29. Cas-626-39-1

    30. Sy006267

    31. Db-005629

    32. Am20061088

    33. Cs-0019382

    34. T0347

    35. En300-20007

    36. 26t391

    37. 1,3,5-tribromobenzene, Purum, >=98.0% (at)

    38. A833903

    39. W-104975

    40. Q27285289

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 314.80 g/mol
    Molecular Formula C6H3Br3
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count0
    Rotatable Bond Count0
    Exact Mass313.77644 g/mol
    Monoisotopic Mass311.77849 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity63.3
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1