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    CAS 455-24-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 455-24-3, 4-trifluoromethylbenzoic acid, P-trifluoromethylbenzoic acid, Benzoic acid, 4-(trifluoromethyl)-, Alpha,alpha,alpha-trifluoro-p-toluic acid, 4-trifluoromethyl benzoic acid
    Molecular Formula
    C8H5F3O2
    Molecular Weight
    190.12  g/mol
    InChI Key
    SWKPKONEIZGROQ-UHFFFAOYSA-N
    FDA UNII
    KA05X8S21Z
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(trifluoromethyl)benzoic acid
    2.1.2 InChI
    InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
    2.1.3 InChI Key
    SWKPKONEIZGROQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)O)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    KA05X8S21Z
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-tfmba

    2. P-trifluoromethylbenzoic Acid

    3. Para-(trifluoromethyl)benzoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 455-24-3

    2. 4-trifluoromethylbenzoic Acid

    3. P-trifluoromethylbenzoic Acid

    4. Benzoic Acid, 4-(trifluoromethyl)-

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

    6. 4-trifluoromethyl Benzoic Acid

    7. P-carboxybenzotrifluoride

    8. 4-trifluoromethyl-benzoic Acid

    9. P-trifluoroformylbenzoic Acid

    10. Ka05x8s21z

    11. Chebi:60696

    12. Mfcd00002562

    13. Nsc-88327

    14. .alpha.,.alpha.,.alpha.-trifluoro-p-toluic Acid

    15. A,a,a-trifluoro-p-toluic Acid

    16. 4-(trifluoromethyl)benzoicacid

    17. 3ae

    18. Einecs 207-242-8

    19. Nsc 88327

    20. Tfmba

    21. Enamine_005626

    22. Nciopen2_001327

    23. Unii-ka05x8s21z

    24. Schembl78879

    25. Paratrifluoromethylbenzoic Acid

    26. Chembl443234

    27. P-(trifluoromethyl)benzoic Acid

    28. Dtxsid0060018

    29. 4-(trifluoromethyl)-benzoic Acid

    30. Hms1409p16

    31. Para-(trifluoromethyl)benzoic Acid

    32. Nsc88327

    33. Zinc6661362

    34. Stl169371

    35. Tecovirimat Metabolite (tfmba)

    36. Akos000118809

    37. 4-(trifluoromethyl)benzoic Acid, 98%

    38. Ac-2487

    39. Bs-4038

    40. Cs-w015914

    41. Sb13067

    42. Bp-11456

    43. Sy001624

    44. Db-024077

    45. Am20060101

    46. Ft-0619542

    47. T1145

    48. En300-17345

    49. A20140

    50. D70992

    51. Ao-801/41077414

    52. W-106130

    53. Q27128434

    54. F0001-1231

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 190.12 g/mol
    Molecular Formula C8H5F3O2
    XLogP33.1
    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
    Complexity192
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1