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    CAS-454-92-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 454-92-2, M-trifluoromethylbenzoic acid, 3-trifluoromethylbenzoic acid, Benzoic acid, 3-(trifluoromethyl)-, Alpha,alpha,alpha-trifluoro-m-toluic acid, 3-carboxybenzotrifluoride
    Molecular Formula
    C8H5F3O2
    Molecular Weight
    190.12  g/mol
    InChI Key
    FQXQBFUUVCDIRK-UHFFFAOYSA-N
    FDA UNII
    930H336M90
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(trifluoromethyl)benzoic acid
    2.1.2 InChI
    InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
    2.1.3 InChI Key
    FQXQBFUUVCDIRK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    930H336M90
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-(trifluoromethyl)benzoate

    2. 3-tfm

    3. 3-tfmba

    4. 3-trifluoromethylbenzoate

    5. 3-trifluoromethylbenzoate, Sodium Salt

    6. 3-trifluoromethylbenzoate, Sodium Salt, Carboxy-(11)c-labeled

    7. 3-trifluoromethylbenzoate, Thallium Salt

    8. M-trifluoromethylbenzoic Acid

    9. Meta-trifluoromethylbenzoate

    10. Ortho-trifluoromethylbenzoate

    2.3.2 Depositor-Supplied Synonyms

    1. 454-92-2

    2. M-trifluoromethylbenzoic Acid

    3. 3-trifluoromethylbenzoic Acid

    4. Benzoic Acid, 3-(trifluoromethyl)-

    5. Alpha,alpha,alpha-trifluoro-m-toluic Acid

    6. 3-carboxybenzotrifluoride

    7. M-(trifluoromethyl)benzoic Acid

    8. 3-trifluoromethyl-benzoic Acid

    9. 3-(trifluoromethyl)benzoicacid

    10. 3-tfmba

    11. Mfcd00002519

    12. M-(trifluoroformyl)benzoic Acid

    13. Chebi:60695

    14. 3-(trifluoromethyl)-benzoic Acid

    15. .alpha.,.alpha.,.alpha.-trifluoro-m-toluic Acid

    16. Nsc-43025

    17. 930h336m90

    18. M-toluic Acid, .alpha.,.alpha.,.alpha.-trifluoro-

    19. A,a,a-trifluoro-m-toluic Acid

    20. M-carboxybenzotrifluoride

    21. Unii-930h336m90

    22. Einecs 207-230-2

    23. Nsc 43025

    24. M-trifluorometylbenzoic Acid

    25. Dsstox_cid_21460

    26. Dsstox_rid_79741

    27. Dsstox_gsid_41460

    28. Schembl40186

    29. Chembl66551

    30. 3-trifluoromethyl Benzoic Acid

    31. Meta-trifluoromethylbenzoic Acid

    32. Dtxsid2041460

    33. Meta-trifluoromethyl Benzoic Acid

    34. Fqxqbfuuvcdirk-uhfffaoysa-

    35. 3-(trifluoromethyl) Benzoic Acid

    36. Act00892

    37. Albb-022842

    38. Nsc43025

    39. Zinc2504353

    40. Tox21_300654

    41. Stk946189

    42. Akos000118820

    43. 3-(trifluoromethyl)benzoic Acid, 99%

    44. Ac-2637

    45. Cs-w009200

    46. Ps-8388

    47. Ncgc00248130-01

    48. Ncgc00254562-01

    49. Cas-454-92-2

    50. Sy002359

    51. Trifluoromethyl)benzoic Acid, M-(

    52. Alpha,alpha,alpha-tri-fluoro-m-toluic Acid

    53. M-toluic Acid,.alpha.,.alpha.-trifluoro-

    54. Db-024071

    55. A1711

    56. Am20040506

    57. Ft-0613928

    58. M-toluic Acid, Alpha,alpha,alpha-trifluoro-

    59. T1034

    60. 454t922

    61. Ao-801/41077429

    62. W-106134

    63. Q27128433

    64. F0001-1229

    65. Z219997452

    66. 3-(trifluoromethyl)benzoicacid;3-(trifluoromethyl)benzoic Acid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 190.12 g/mol
    Molecular Formula C8H5F3O2
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass190.02416388 g/mol
    Monoisotopic Mass190.02416388 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity200
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1