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    CAS 4640-67-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4640-67-9, 3-(4-fluorophenyl)-3-oxopropanenitrile, P-fluorobenzoylacetonitrile, 3-(4-fluorophenyl)-3-oxopropionitrile, 3-(4-fluoro-phenyl)-3-oxo-propionitrile, Acetonitrile, (p-fluorobenzoyl)-
    Molecular Formula
    C9H6FNO
    Molecular Weight
    163.15  g/mol
    InChI Key
    LOJBBLDAJBJVBZ-UHFFFAOYSA-N
    FDA UNII
    K1LTB8K2DH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(4-fluorophenyl)-3-oxopropanenitrile
    2.1.2 InChI
    InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
    2.1.3 InChI Key
    LOJBBLDAJBJVBZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)CC#N)F
    2.2 Other Identifiers
    2.2.1 UNII
    K1LTB8K2DH
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 4640-67-9

    2. 3-(4-fluorophenyl)-3-oxopropanenitrile

    3. P-fluorobenzoylacetonitrile

    4. 3-(4-fluorophenyl)-3-oxopropionitrile

    5. 3-(4-fluoro-phenyl)-3-oxo-propionitrile

    6. Acetonitrile, (p-fluorobenzoyl)-

    7. K1ltb8k2dh

    8. 3-oxo-3-(4-fluorophenyl)propanenitrile

    9. Benzenepropanenitrile, 4-fluoro-beta-oxo-

    10. Mfcd00662062

    11. Unii-k1ltb8k2dh

    12. Alpha-cyano-4-fluoroacetophenone

    13. 4'-fluorobenzoylacetonitrile

    14. 4-fluoro-benzoylacetonitrile

    15. (p-fluorobenzoyl)acetonitrile

    16. (4-fluorobenzoyl)acetonitrile

    17. 4-fluoro Benzoyl Acetonitrile

    18. Schembl133680

    19. Chembl3251049

    20. Dtxsid30382482

    21. 4-fluorobenzoylacetonitrile, 97%

    22. Hms1741h18

    23. Bcp16716

    24. Cs-b0665

    25. Zinc2566993

    26. Am1017

    27. Bbl038588

    28. Ck2043

    29. Stk312286

    30. Akos000206981

    31. Ps-8749

    32. 3-(4-fluorophenyl)-3-oxopropanenitrile;

    33. Ac-24566

    34. Sy023307

    35. .alpha.-cyano-4-fluoroacetophenone

    36. Db-013309

    37. C3262

    38. F0987

    39. Ft-0604212

    40. En300-14827

    41. 640f679

    42. Benzenepropanenitrile, 4-fluoro-.beta.-oxo-

    43. Q27281825

    44. Z108566720

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 163.15 g/mol
    Molecular Formula C9H6FNO
    XLogP31.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass163.043341977 g/mol
    Monoisotopic Mass163.043341977 g/mol
    Topological Polar Surface Area40.9 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity210
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1