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    CAS 1201-31-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1201-31-6, Benzoic acid, tetrafluoro-, 2,3,4,5-tetrafluoro benzoic acid, Mfcd00009613, Benzoic acid, 2,3,4,5-tetrafluoro-, Tetrafluorobenzoic acid
    Molecular Formula
    C7H2F4O2
    Molecular Weight
    194.08  g/mol
    InChI Key
    SFKRXQKJTIYUAG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3,4,5-tetrafluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
    2.1.3 InChI Key
    SFKRXQKJTIYUAG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C(=C(C(=C1F)F)F)F)C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 2,3,4,5-tetra Fba

    2.2.2 Depositor-Supplied Synonyms

    1. 1201-31-6

    2. Benzoic Acid, Tetrafluoro-

    3. 2,3,4,5-tetrafluoro Benzoic Acid

    4. Mfcd00009613

    5. Benzoic Acid, 2,3,4,5-tetrafluoro-

    6. Tetrafluorobenzoic Acid

    7. Nsc168728

    8. Schembl503374

    9. 2,3,4,5-tetrafluorobenzoicacid

    10. Sfkrxqkjtiyuag-uhfffaoysa-

    11. 2,3,4,5-tetrafluorbenzoic Acid

    12. Dtxsid80304992

    13. Zinc164939

    14. 2,3,4,5-tetrafluoro-benzoic Acid

    15. Act12290

    16. 2,3,4,5-?tetrafluorobenzoic Acid

    17. Tetrafluoro(2,3,4,5-)benzoic Acid

    18. Akos001042135

    19. Nsc 168728

    20. Nsc-168728

    21. 2,3,4,5-tetrafluorobenzoic Acid, 99%

    22. Ac-10648

    23. As-10827

    24. Sy004714

    25. Db-049808

    26. Am20060904

    27. Cs-0092457

    28. Ft-0609343

    29. T1395

    30. 01t316

    31. A20446

    32. D70864

    33. J-506850

    34. F0293-0125

    35. 2,3,4,5-tetrafluorobenzoic;2,3,4,5-tetrafluorobenzoicacid

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 194.08 g/mol
    Molecular Formula C7H2F4O2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass193.99909195 g/mol
    Monoisotopic Mass193.99909195 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity211
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1