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    CAS 61079-72-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 61079-72-9, 2,3,4-trifluorobenzoicacid, Mfcd00061232, Benzoic acid, 2,3,4-trifluoro-, Nsc190684, 2,3 4-trifluorobenzoic acid
    Molecular Formula
    C7H3F3O2
    Molecular Weight
    176.09  g/mol
    InChI Key
    WEPXLRANFJEOFZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3,4-trifluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
    2.1.3 InChI Key
    WEPXLRANFJEOFZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1C(=O)O)F)F)F
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 2,3,4-tri-fluoro-benzoic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. 61079-72-9

    2. 2,3,4-trifluorobenzoicacid

    3. Mfcd00061232

    4. Benzoic Acid, 2,3,4-trifluoro-

    5. Nsc190684

    6. 2,3 4-trifluorobenzoic Acid

    7. Schembl241797

    8. 2,3,4-trifluoro-benzoic Acid

    9. Dtxsid70307311

    10. Zinc156270

    11. Act12075

    12. Bbl011834

    13. Stk802569

    14. 2,3,4-trifluorobenzoic Acid, 98%

    15. Akos005063936

    16. Ac-2524

    17. Nsc 190684

    18. Nsc-190684

    19. Ncgc00336980-01

    20. As-11581

    21. Sy001815

    22. Db-019657

    23. Am20040850

    24. Cs-0017141

    25. Ft-0609380

    26. T1867

    27. Ab01330199-02

    28. J-506865

    29. F0001-1603

    2.3 Create Date
    2005-03-26
    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
    Complexity186
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1