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    CAS 54811-38-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 54811-38-0, 5-iodo-2-methyl benzoic acid, 2-methyl-5-iodobenzoic acid, 5-iodo-2-methylbenzoicacid, Benzoic acid, 5-iodo-2-methyl-, Mfcd01570258
    Molecular Formula
    C8H7IO2
    Molecular Weight
    262.04  g/mol
    InChI Key
    WUBHOZQZSHGUFI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-iodo-2-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    WUBHOZQZSHGUFI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)I)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54811-38-0

    2. 5-iodo-2-methyl Benzoic Acid

    3. 2-methyl-5-iodobenzoic Acid

    4. 5-iodo-2-methylbenzoicacid

    5. Benzoic Acid, 5-iodo-2-methyl-

    6. Mfcd01570258

    7. 5-iodo-o-toluic Acid

    8. 5-lodo-2-methylbenzoic Acid

    9. Schembl1320693

    10. 5-iodo-2-methylbenzoic Acid #

    11. Dtxsid40347446

    12. Benzoic Acid, 3-iodo-6-methyl-

    13. Act01099

    14. Bcp08718

    15. Cs-d1105

    16. Zinc14989452

    17. Akos005146256

    18. Ac-1065

    19. Ds-0278

    20. Sy021476

    21. Db-007063

    22. Am20040694

    23. C2941

    24. Ft-0647685

    25. I0916

    26. 811i380

    27. J-517636

    28. Z1431904351

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 262.04 g/mol
    Molecular Formula C8H7IO2
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass261.94908 g/mol
    Monoisotopic Mass261.94908 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity158
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1