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    CAS 25252-00-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 25252-00-0, 2-bromo-5-iodo-benzoic acid, Benzoic acid, 2-bromo-5-iodo-, Mfcd00079716, 2-bromo-5-iodobenzoicacid, Schembl203554
    Molecular Formula
    C7H4BrIO2
    Molecular Weight
    326.91  g/mol
    InChI Key
    QPKKBDSNZFSSOD-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-bromo-5-iodobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4BrIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
    2.1.3 InChI Key
    QPKKBDSNZFSSOD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1I)C(=O)O)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 25252-00-0

    2. 2-bromo-5-iodo-benzoic Acid

    3. Benzoic Acid, 2-bromo-5-iodo-

    4. Mfcd00079716

    5. 2-bromo-5-iodobenzoicacid

    6. Schembl203554

    7. Dtxsid50370806

    8. 2-bromo-5-iodobenzoic Acid, 97%

    9. Act07736

    10. Bcp27785

    11. Cs-d1730

    12. Zinc2149845

    13. Stk031351

    14. Td1018

    15. Akos000109283

    16. Am83026

    17. Ps-7027

    18. Ncgc00332646-01

    19. Ac-28675

    20. Sy013658

    21. Db-023852

    22. A5113

    23. Bb 0245937

    24. Ft-0611488

    25. Ab01325744-02

    26. 252b000

    27. J-015893

    28. (e)-5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanoneo-(2-aminoethyl)oxime

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 326.91 g/mol
    Molecular Formula C7H4BrIO2
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass325.84394 g/mol
    Monoisotopic Mass325.84394 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