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    CAS 24673-56-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 24673-56-1, 3-methyl-1-benzofuran-2-carboxylic acid, 2-benzofurancarboxylic acid, 3-methyl-, 3-methyl-2-benzofurancarboxylic acid, Mfcd00060511, 3-methyl-benzofuran-2-carboxylic acid
    Molecular Formula
    C10H8O3
    Molecular Weight
    176.17  g/mol
    InChI Key
    YMZTUCZCQMQFMK-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-methyl-1-benzofuran-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
    2.1.3 InChI Key
    YMZTUCZCQMQFMK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(OC2=CC=CC=C12)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 24673-56-1

    2. 3-methyl-1-benzofuran-2-carboxylic Acid

    3. 2-benzofurancarboxylic Acid, 3-methyl-

    4. 3-methyl-2-benzofurancarboxylic Acid

    5. Mfcd00060511

    6. 3-methyl-benzofuran-2-carboxylic Acid

    7. 3-methylbenzo[b]furan-2-carboxylic Acid

    8. Chemdiv3_001344

    9. Cambridge Id 5100668

    10. Oprea1_623648

    11. Oprea1_814806

    12. Schembl442779

    13. Amy3010

    14. Dtxsid80344939

    15. Hms1476n02

    16. Zinc107768

    17. Albb-000192

    18. Bcp27491

    19. 3-methylbenzofuran 2 Carboxylic Acid

    20. Bbl015172

    21. Cx1247

    22. Geo-01764

    23. Stk054946

    24. Akos000274134

    25. Ag-0210

    26. Idi1_020310

    27. Ncgc00172756-02

    28. 3-methyl Benzo[b]furan-2-carboxylic Acid

    29. 3-methyl-1-benzofuran-2-carboxylic Acid #

    30. 3-methylbenzofuran-2-carboxylic Acid, 98%

    31. Db-046517

    32. Cs-0021446

    33. Ft-0616127

    34. M1392

    35. Ab00699818-03

    36. Ae-641/04610051

    37. Sr-01000430167

    38. J-640056

    39. J-800058

    40. Sr-01000430167-1

    41. W-200254

    42. Brd-k28070417-001-01-1

    43. Z56174748

    44. F0849-3616

    45. Jlm

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 176.17 g/mol
    Molecular Formula C10H8O3
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass176.047344113 g/mol
    Monoisotopic Mass176.047344113 g/mol
    Topological Polar Surface Area50.4 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity214
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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