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    CAS 99199-60-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 99199-60-7, 6-fluorochroman-2-carboxylic acid, 129050-20-0, 6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-2h-benzopyran-2-carboxylic acid, Rac-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic acid
    Molecular Formula
    C10H9FO3
    Molecular Weight
    196.17  g/mol
    InChI Key
    ZNJANLXCXMVFFI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C10H9FO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)
    2.1.3 InChI Key
    ZNJANLXCXMVFFI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C=CC(=C2)F)OC1C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 99199-60-7

    2. 6-fluorochroman-2-carboxylic Acid

    3. 129050-20-0

    4. 6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic Acid

    5. 6-fluoro-3,4-dihydro-2h-benzopyran-2-carboxylic Acid

    6. Rac-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic Acid

    7. 6-fluoro-3,4-dihydro-2h-chromene-2-carboxylic Acid

    8. 2h-1-benzopyran-2-carboxylic Acid, 6-fluoro-3,4-dihydro-

    9. Fluorochroman-2-carboxylic Acid

    10. Ec 619-405-4

    11. (s)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic Acid

    12. Schembl908153

    13. (s)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2alpha-carboxylic Acid

    14. 6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxyloc Acid

    15. Schembl13925775

    16. Dtxsid501209426

    17. Bcp12984

    18. Bcp20239

    19. Bbl103477

    20. Mfcd07778357

    21. Stl557287

    22. 6-fluoroisochromane-1-carboxylic Acid

    23. Akos006285655

    24. Ab42419

    25. Ac-1224

    26. Ac-8777

    27. Cs-w018978

    28. Fs-2594

    29. Sb47826

    30. Db-002154

    31. Am20050035

    32. F1086

    33. Ft-0652129

    34. Ft-0655502

    35. 199f607

    36. A805898

    37. A845979

    38. 6-fluoro-3,4-dihydro-2h-chroman-2-carboxylic Acid

    39. 6-fluoro-3,4-dihydro-2h-chromen-2-carboxylic Acid

    40. W-204184

    41. 6-fluoro-3,4-dihydro-2h-benzopyran-2-carboxylic Acid;6-fluorochroman-2-carboxylic Acid

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 196.17 g/mol
    Molecular Formula C10H9FO3
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass196.05357231 g/mol
    Monoisotopic Mass196.05357231 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity231
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1