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    CAS 433-97-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 433-97-6, 2-trifluoromethylbenzoic acid, Alpha,alpha,alpha-trifluoro-o-toluic acid, O-trifluoromethylbenzoic acid, Benzoic acid, 2-(trifluoromethyl)-, Trifluoromethylbenzoic acid
    Molecular Formula
    C8H5F3O2
    Molecular Weight
    190.12  g/mol
    InChI Key
    FBRJYBGLCHWYOE-UHFFFAOYSA-N
    FDA UNII
    0R1CK7MZUA
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(trifluoromethyl)benzoic acid
    2.1.2 InChI
    InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
    2.1.3 InChI Key
    FBRJYBGLCHWYOE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)C(=O)O)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    0R1CK7MZUA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-tfmba

    2. 2-trifluoromethylbenzoic Acid

    3. O-trifluoromethylbenzoic Acid

    4. Ortho-trifluormethylbenzoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 433-97-6

    2. 2-trifluoromethylbenzoic Acid

    3. Alpha,alpha,alpha-trifluoro-o-toluic Acid

    4. O-trifluoromethylbenzoic Acid

    5. Benzoic Acid, 2-(trifluoromethyl)-

    6. Trifluoromethylbenzoic Acid

    7. O-(trifluoromethyl)benzoic Acid

    8. 2-(trifluoromethyl)benzoate

    9. 2-tfmba

    10. Mfcd00002476

    11. 0r1ck7mzua

    12. 2-trifluoromethyl Benzoic Acid

    13. O-(trifluoroformyl)benzoic Acid

    14. 2-(trifluoroformyl)benzoic Acid

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

    16. Ortho-(trifluoromethyl)benzoic Acid

    17. Nsc-88326

    18. O-carboxybenzotrifluoride

    19. A,a,a-trifluoro-o-toluic Acid

    20. Unii-0r1ck7mzua

    21. 2-trifluromethylbenzoic Acid

    22. 2-(trifluoromethyl)benzoicacid

    23. Einecs 207-093-9

    24. Nsc 88326

    25. Enamine_005364

    26. Nciopen2_001264

    27. O-trifluoromethyl Benzoic Acid

    28. O-trifluoromethyl-benzoic Acid

    29. Schembl221518

    30. 2-trifluoromethyl-benzoic Acid

    31. Ortho-trifluoromethylbenzoic Acid

    32. Chebi:60694

    33. Dtxsid90870537

    34. Hms1409d18

    35. Zinc156497

    36. Act00674

    37. Nsc88326

    38. Ac7509

    39. Stk946190

    40. Akos000118808

    41. 2-(trifluoromethyl)benzoic Acid, 98%

    42. Ac-2625

    43. Am61555

    44. Benzoic Acid,(trifluoromethyl)-

    45. Bs-4039

    46. Cs-w015913

    47. 137938-95-5

    48. Sy002327

    49. Db-023811

    50. Db-030751

    51. Ft-0608957

    52. Ft-0695424

    53. T1302

    54. A913683

    55. W-106233

    56. Q27128431

    57. Z56922112

    58. F2191-0057

    59. O-toluic Acid, .alpha.,.alpha.,.alpha.-trifluoro-

    60. 2-(trifluoromethyl)benzoic Acid 100 Microg/ml In Acetonitrile

    61. 2-(trifluoromethyl)benzoic;a,a,a-trifluoro-o-toluic Acid;alpha,alpha,alpha-trifluoro-o-toluic Acid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 190.12 g/mol
    Molecular Formula C8H5F3O2
    XLogP31.3
    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