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    CAS 610-97-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 610-97-9, 2-iodobenzoic acid methyl ester, Methyl o-iodobenzoate, Benzoic acid, 2-iodo-, methyl ester, Methyl-2-iodobenzoate, 2-iodo-benzoic acid methyl ester
    Molecular Formula
    C8H7IO2
    Molecular Weight
    262.04  g/mol
    InChI Key
    BXXLTVBTDZXPTN-UHFFFAOYSA-N
    FDA UNII
    HCW7KL2LZN
    methyl 2-iodobenzoate is a natural product found in Streptomyces chartreusis with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-iodobenzoate
    2.1.2 InChI
    InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
    2.1.3 InChI Key
    BXXLTVBTDZXPTN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=CC=C1I
    2.2 Other Identifiers
    2.2.1 UNII
    HCW7KL2LZN
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 610-97-9

    2. 2-iodobenzoic Acid Methyl Ester

    3. Methyl O-iodobenzoate

    4. Benzoic Acid, 2-iodo-, Methyl Ester

    5. Methyl-2-iodobenzoate

    6. 2-iodo-benzoic Acid Methyl Ester

    7. Benzoic Acid, O-iodo-, Methyl Ester

    8. Hcw7kl2lzn

    9. Mfcd00016351

    10. Nsc-34638

    11. Einecs 210-243-6

    12. Nsc 34638

    13. Methyl 2-iodo-benzoate

    14. Unii-hcw7kl2lzn

    15. Ai3-11097

    16. Schembl63699

    17. Methyl 2-iodobenzoate, 97%

    18. O-iodobenzoic Acid Methyl Ester

    19. Dtxsid7060594

    20. Bxxltvbtdzxptn-uhfffaoysa-

    21. O-iodobenzoic Acid, Methyl Ester

    22. Zinc159279

    23. Amy10027

    24. Nsc34638

    25. Str03826

    26. Akos005259717

    27. Cs-w007334

    28. Ac-18402

    29. Sy002220

    30. 3,5-dihydroxyacetophenonemonohydrate

    31. Db-014859

    32. Ft-0612666

    33. I0586

    34. D70600

    35. Q-102040

    36. F0001-1601

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 262.04 g/mol
    Molecular Formula C8H7IO2
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass261.94908 g/mol
    Monoisotopic Mass261.94908 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity147
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1