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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    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
    CAS 25252-00-0
    1 2D Structure

    CAS 25252-00-0

    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

    BUILDING BLOCK

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