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    CAS 455-18-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 455-18-5, Benzonitrile, 4-(trifluoromethyl)-, 4-trifluoromethylbenzonitrile, Alpha,alpha,alpha-trifluoro-p-tolunitrile, P-(trifluoromethyl)benzonitrile, P-trifluoromethylbenzonitrile
    Molecular Formula
    C8H4F3N
    Molecular Weight
    171.12  g/mol
    InChI Key
    DRNJIKRLQJRKMM-UHFFFAOYSA-N
    FDA UNII
    XZK6HN6CLT
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(trifluoromethyl)benzonitrile
    2.1.2 InChI
    InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
    2.1.3 InChI Key
    DRNJIKRLQJRKMM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C#N)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    XZK6HN6CLT
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 455-18-5

    2. Benzonitrile, 4-(trifluoromethyl)-

    3. 4-trifluoromethylbenzonitrile

    4. Alpha,alpha,alpha-trifluoro-p-tolunitrile

    5. P-(trifluoromethyl)benzonitrile

    6. P-trifluoromethylbenzonitrile

    7. Benzonitrile, P-(trifluoromethyl)-

    8. P-cyanobenzotrifluoride

    9. Xzk6hn6clt

    10. Alpha,alpha,alpha-trifluoro-4-toluonitrile

    11. Nsc-88340

    12. P-tolunitrile, Alpha,alpha,alpha-trifluoro-

    13. A,a,a-trifluoro-p-tolunitrile

    14. Nsc88340

    15. Einecs 207-239-1

    16. Mfcd00001826

    17. Nsc 88340

    18. Unii-xzk6hn6clt

    19. 4-trifluoromethyl Benzonitrile

    20. 4-trifluoromethyl-benzonitrile

    21. Schembl524351

    22. Dtxsid5060015

    23. Benzonitrile, 4-trifluoromethyl-

    24. Zinc164419

    25. Act00246

    26. 4-trifluoromethylbenzoic Acid Nitrile

    27. Bbl027357

    28. Stl374071

    29. 4-(trifluoromethyl)benzonitrile, 99%

    30. Akos008968242

    31. Ac-4112

    32. Am61543

    33. Cs-w001930

    34. Ps-8691

    35. P-tolunitrile,.alpha.,.alpha.-trifluoro-

    36. Db-024075

    37. Ft-0616917

    38. En300-79421

    39. 55t185

    40. .alpha.,.alpha.,.alpha.-trifluoro-p-toluonitrile

    41. P-tolunitrile, .alpha.,.alpha.,.alpha.-trifluoro-

    42. Q-200464

    43. Z57899964

    44. F0001-1230

    45. 4-(trifluoromethyl)benzonitrile;4-trifluoromethylbenzonitrile

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 171.12 g/mol
    Molecular Formula C8H4F3N
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass171.02958362 g/mol
    Monoisotopic Mass171.02958362 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity192
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1