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    CAS 121602-93-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 121602-93-5, 3,4,5-trifluorobenzoicacid, Benzoic acid, 3,4,5-trifluoro-, Mfcd00074962, 3,4,5-trifluoro benzoic acid, 3,4,5-trifluoro-benzoic acid
    Molecular Formula
    C7H3F3O2
    Molecular Weight
    176.09  g/mol
    InChI Key
    VJMYKESYFHYUEQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4,5-trifluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
    2.1.3 InChI Key
    VJMYKESYFHYUEQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1F)F)F)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 121602-93-5

    2. 3,4,5-trifluorobenzoicacid

    3. Benzoic Acid, 3,4,5-trifluoro-

    4. Mfcd00074962

    5. 3,4,5-trifluoro Benzoic Acid

    6. 3,4,5-trifluoro-benzoic Acid

    7. 255875-61-7

    8. Schembl221480

    9. 3,4,5-trifluorobenzoyl Alcohol

    10. Dtxsid50357399

    11. Zinc389550

    12. Act12080

    13. Bbl011907

    14. Stk802603

    15. 3,4,5-trifluorobenzoic Acid, 98%

    16. Akos005614418

    17. Ac-4010

    18. Am61303

    19. Cs-w001340

    20. As-14504

    21. Sy022899

    22. Db-025340

    23. Ft-0602378

    24. T1640

    25. En300-68819

    26. 3,4,5-trifluorobenzoic Acid 121602-93-5

    27. 602t935

    28. J-511109

    29. Z1259273160

    2.3 Create Date
    2005-07-09
    3 Chemical and Physical Properties
    Molecular Weight 176.09 g/mol
    Molecular Formula C7H3F3O2
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass176.00851382 g/mol
    Monoisotopic Mass176.00851382 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity174
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1