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    Toluene Trifluoride

    PharmaCompass
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    2D Structure
    Also known as: 98-08-8, (trifluoromethyl)benzene, Trifluoromethylbenzene, Phenylfluoroform, Alpha,alpha,alpha-trifluorotoluene, Benzene, (trifluoromethyl)-
    Molecular Formula
    C7H5F3
    Molecular Weight
    146.11  g/mol
    InChI Key
    GETTZEONDQJALK-UHFFFAOYSA-N
    FDA UNII
    49R6421K89
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    trifluoromethylbenzene
    2.1.2 InChI
    InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
    2.1.3 InChI Key
    GETTZEONDQJALK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    49R6421K89
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Trifluoromethylbenzene

    2.3.2 Depositor-Supplied Synonyms

    1. 98-08-8

    2. (trifluoromethyl)benzene

    3. Trifluoromethylbenzene

    4. Phenylfluoroform

    5. Alpha,alpha,alpha-trifluorotoluene

    6. Benzene, (trifluoromethyl)-

    7. Benzylidyne Fluoride

    8. Benzenyl Fluoride

    9. A,a,a-trifluorotoluene

    10. Usaf Ma-16

    11. Phcf3

    12. Trifluorotoluene

    13. Nsc 8038

    14. Un2338

    15. Omega-trifluorotoluene

    16. Cf3ph

    17. Trifluoromethyl-benzene

    18. Trifluoro(phenyl)methane

    19. C6h5cf3

    20. Chebi:36810

    21. Toluene, .alpha.,.alpha.,.alpha.-trifluoro-

    22. Nsc-8038

    23. Alpha, Alpha, Alpha-trifluorotoluene

    24. .alpha.,.alpha.,.alpha.-trifluorotoluene

    25. 49r6421k89

    26. Trifluoro Toluene

    27. Toluene Trifluoride

    28. Ccris 2808

    29. Hsdb 2077

    30. (trifluoromethyl)-benzene

    31. Einecs 202-635-0

    32. Toluene, Alpha,alpha,alpha-trifluoro-

    33. Brn 1906908

    34. Trifluortoluol

    35. Ai3-14870

    36. Trifluoro-toluene

    37. Unii-49r6421k89

    38. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Benzene-d6 (99.6 Atom % D)

    39. Mfcd00000372

    40. Trifluoromethyl Benzene

    41. 4-trifluoromethylbenzene

    42. Trifluoro Methyl Benzene

    43. Wln: Fxffr

    44. .omega.-trifluorotoluene

    45. Dsstox_cid_4589

    46. Schembl8692

    47. Dsstox_rid_77459

    48. Dsstox_gsid_24589

    49. Benzotrifluoride [mi]

    50. 4-05-00-00802 (beilstein Handbook Reference)

    51. Chembl15897

    52. Surrogate Standard, Epa 601/

    53. Dtxsid2024589

    54. .alpha.,.alpha.-trifluorotoluene

    55. Alpha,alpha.alpha-trifluorotoluene

    56. Nsc8038

    57. Zinc8100863

    58. Toluene, .alpha.-trifluoro-

    59. Tox21_200954

    60. Stl453680

    61. 1',1',1'-trifluorotoluene

    62. Akos000120183

    63. Am62156

    64. Un 2338

    65. Un-2338

    66. Cas-98-08-8

    67. Alpha , Alpha , Alpha -trifluorotoluene

    68. Ncgc00091831-01

    69. Ncgc00091831-02

    70. Ncgc00258507-01

    71. Trifluorotoluene, A,a,a-trifluorotoluene

    72. Ps-11886

    73. Alpha,alpha,alpha-trifluorotoluene, >=99%

    74. (1,1',1''-trifluoromethyl)benzene

    75. Ft-0622737

    76. T0439

    77. Benzotrifluoride [un2338] [flammable Liquid]

    78. A845805

    79. Q409755

    80. Alpha,alpha,alpha-trifluorotoluene, Anhydrous, >=99%

    81. F0001-2313

    82. Alpha,alpha,alpha-trifluorotoluene 2000 Microg/ml In Methanol

    83. Alpha,alpha,alpha-trifluorotoluene Solution, Certified Reference Material, 10,000 Mug/ml In Methanol

    84. Alpha,alpha,alpha-trifluorotoluene Solution, Certified Reference Material, 2000 Mug/ml In Methanol

    85. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Benzene-d6 (99.6 Atom % D), Nmr Tube Size 10 Mm X 8 In.

    86. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Benzene-d6 (99.6 Atom % D), Nmr Tube Size 3 Mm X 8 In.

    87. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Benzene-d6 (99.6 Atom % D), Nmr Tube Size 5 Mm X 8 In.

    88. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Chloroform-d ("100%", 99.96 Atom % D), Nmr Tube Size 5 Mm X 8 In.

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 146.11 g/mol
    Molecular Formula C7H5F3
    XLogP33
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass146.03433465 g/mol
    Monoisotopic Mass146.03433465 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity99.9
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Warning

    Food and Environmental Agents: Effect on Breast-Feeding: Reported Sign or Symptom in Infant or Effect on Lactation: Fluorides: None. /from Table 7/

    Report of the American Academy of Pediatrics Committee on Drugs in Pediatrics 93 (1): 142 (1994)