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    CAS 218301-22-5

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 218301-22-5, 3-cyano-4-fluorobenzaldehyde, 4-fluoro-3-cyanobenzaldehyde, 2-fluoro-5-formyl-benzonitrile, Benzonitrile, 2-fluoro-5-formyl-, Mfcd01863558
    Molecular Formula
    C8H4FNO
    Molecular Weight
    149.12  g/mol
    InChI Key
    MOFRJTLODZILCR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-fluoro-5-formylbenzonitrile
    2.1.2 InChI
    InChI=1S/C8H4FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,5H
    2.1.3 InChI Key
    MOFRJTLODZILCR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C=O)C#N)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 218301-22-5

    2. 3-cyano-4-fluorobenzaldehyde

    3. 4-fluoro-3-cyanobenzaldehyde

    4. 2-fluoro-5-formyl-benzonitrile

    5. Benzonitrile, 2-fluoro-5-formyl-

    6. Mfcd01863558

    7. Fluoro-5-formylbenzonitrile

    8. Schembl48778

    9. 3-cyano-4-fluoro Benzaldehyde

    10. 5-formyl-2-fluoro-benzonitrile

    11. Dtxsid30377772

    12. Act00981

    13. Albb-004274

    14. Bcp27987

    15. Cs-b0043

    16. Zinc2387262

    17. Cl8320

    18. Stk503059

    19. 2-fluoro-5-formylbenzonitrile, 97%

    20. Akos005171280

    21. Ac-4068

    22. Ps-8928

    23. Sy002652

    24. 2-fluoranyl-5-methanoyl-benzenecarbonitrile

    25. Db-006124

    26. 22-fluoranyl-5-methanoyl-benzenecarbonitrile

    27. A4675

    28. Am20030361

    29. Bb 0253842

    30. Ft-0643997

    31. 301f225

    32. A815689

    33. J-014309

    34. J-515363

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 149.12 g/mol
    Molecular Formula C8H4FNO
    XLogP31.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass149.027691913 g/mol
    Monoisotopic Mass149.027691913 g/mol
    Topological Polar Surface Area40.9 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity196
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1