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    CAS 188815-32-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 188815-32-9, Benzoic acid, 3-bromo-5-iodo-, Mfcd00191851, 3-bromo-5-iodo-benzoic acid, 3-bromo-5-iodobenzoicacid, 3-bromo-5-iodobenzoic aicd
    Molecular Formula
    C7H4BrIO2
    Molecular Weight
    326.91  g/mol
    InChI Key
    MKJBJYCBKXPQSY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-bromo-5-iodobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4BrIO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
    2.1.3 InChI Key
    MKJBJYCBKXPQSY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1Br)I)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 188815-32-9

    2. Benzoic Acid, 3-bromo-5-iodo-

    3. Mfcd00191851

    4. 3-bromo-5-iodo-benzoic Acid

    5. 3-bromo-5-iodobenzoicacid

    6. 3-bromo-5-iodobenzoic Aicd

    7. 3-bromo-5-iodo Benzoic Acid

    8. 5-iodo-3-bromo-benzoic Acid

    9. Schembl200827

    10. Dtxsid90409240

    11. Zinc156377

    12. 3-bromo-5-iodobenzoic Acid, 97%

    13. Act00921

    14. Amy30945

    15. Akos005256962

    16. Ab04625

    17. Ac-3914

    18. Cs-w011977

    19. Ps-7026

    20. Sy008050

    21. Db-008836

    22. A4174

    23. Ft-0615179

    24. J-512024

    25. Z2065464170

    2.3 Create Date
    2005-09-26
    3 Chemical and Physical Properties
    Molecular Weight 326.91 g/mol
    Molecular Formula C7H4BrIO2
    XLogP32.8
    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