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    CAS 391-77-5

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 391-77-5, 4-chloro-6-fluoro-quinoline, Quinoline, 4-chloro-6-fluoro-, Mfcd00278783, 6-fluoro-4-chloroquinoline, Schembl265444
    Molecular Formula
    C9H5ClFN
    Molecular Weight
    181.59  g/mol
    InChI Key
    CKTQPWIDUQGUGG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chloro-6-fluoroquinoline
    2.1.2 InChI
    InChI=1S/C9H5ClFN/c10-8-3-4-12-9-2-1-6(11)5-7(8)9/h1-5H
    2.1.3 InChI Key
    CKTQPWIDUQGUGG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=NC=CC(=C2C=C1F)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 391-77-5

    2. 4-chloro-6-fluoro-quinoline

    3. Quinoline, 4-chloro-6-fluoro-

    4. Mfcd00278783

    5. 6-fluoro-4-chloroquinoline

    6. Schembl265444

    7. Amot0924

    8. Dtxsid60371460

    9. 4-chloranyl-6-fluoranyl-quinoline

    10. 4-chloro-6-fluoroquinoline, 97%

    11. Act01912

    12. Bcp20115

    13. Zinc2565170

    14. Bbl028488

    15. Stl353651

    16. 3-isopropylisoxazole-5-carboxylicacid

    17. Akos002676136

    18. Ab05918

    19. Cs-w005166

    20. Ps-6622

    21. Ac-30871

    22. Bp-11164

    23. Sy035687

    24. Db-006767

    25. Am20061696

    26. Ft-0600994

    27. A18722

    28. 391c775

    29. A824439

    30. J-515096

    31. J-650027

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 181.59 g/mol
    Molecular Formula C9H5ClFN
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass181.0094550 g/mol
    Monoisotopic Mass181.0094550 g/mol
    Topological Polar Surface Area12.9 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity165
    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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