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    CAS 59748-90-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 59748-90-2, Benzoic acid, 4-bromo-2-chloro-, 4-bromo-2-chlorobenzoicacid, 59748-92-4, Mfcd00040903, 2-chloro-4-bromobenzoic acid
    Molecular Formula
    C7H4BrClO2
    Molecular Weight
    235.46  g/mol
    InChI Key
    JAVZWSOFJKYSDY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromo-2-chlorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
    2.1.3 InChI Key
    JAVZWSOFJKYSDY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1Br)Cl)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 59748-90-2

    2. Benzoic Acid, 4-bromo-2-chloro-

    3. 4-bromo-2-chlorobenzoicacid

    4. 59748-92-4

    5. Mfcd00040903

    6. 2-chloro-4-bromobenzoic Acid

    7. 4-bromo-2-chloro-benzoic Acid

    8. Einecs 261-911-9

    9. Schembl256718

    10. 4-bromo-2-chloro Benzoic Acid

    11. Javzwsofjkysdy-uhfffaoysa-

    12. Dtxsid20208460

    13. Act00648

    14. Str06071

    15. Zinc2390027

    16. 4-bromo-2-chlorobenzoic Acid, 97%

    17. Akos005258412

    18. Ac-3904

    19. Cs-w002193

    20. Ps-7658

    21. Sy013482

    22. Db-024156

    23. A8383

    24. Am20061170

    25. Ft-0602502

    26. Ft-0656626

    27. En300-44255

    28. 748b902

    29. A832455

    30. A929609

    31. W-105302

    32. Z1245633946

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 235.46 g/mol
    Molecular Formula C7H4BrClO2
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass233.90832 g/mol
    Monoisotopic Mass233.90832 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity163
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1