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    CAS 385-00-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 385-00-2, Benzoic acid, 2,6-difluoro-, 2,6-difluorobenzoicacid, Brn 0973774, Mfcd00002411, 2,6-difluoro-benzoic acid
    Molecular Formula
    C7H4F2O2
    Molecular Weight
    158.10  g/mol
    InChI Key
    ONOTYLMNTZNAQZ-UHFFFAOYSA-N
    FDA UNII
    95B9M9KUY5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,6-difluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
    2.1.3 InChI Key
    ONOTYLMNTZNAQZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)F)C(=O)O)F
    2.2 Other Identifiers
    2.2.1 UNII
    95B9M9KUY5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2,6-difluorobenzoate

    2. 2,6-difluorobenzoate Calcium Dihydrate

    2.3.2 Depositor-Supplied Synonyms

    1. 385-00-2

    2. Benzoic Acid, 2,6-difluoro-

    3. 2,6-difluorobenzoicacid

    4. Brn 0973774

    5. Mfcd00002411

    6. 2,6-difluoro-benzoic Acid

    7. 95b9m9kuy5

    8. Nsc-126584

    9. Einecs 206-856-3

    10. 2,6-difluoro Benzoic Acid

    11. Nsc 126584

    12. Ai3-63060

    13. Nsc126584

    14. Benzoic Acid,6-difluoro-

    15. 2,6,-difluorobenzoic Acid

    16. Unii-95b9m9kuy5

    17. 3-09-00-01330 (beilstein Handbook Reference)

    18. Schembl260553

    19. Dtxsid7075391

    20. 2,6-difluorobenzoic Acid, 98%

    21. Zinc164540

    22. Cs-m0554

    23. Difluorobenzoic Acid, 2,6-

    24. Stk802604

    25. Td1186

    26. 2,6-difluorobenzoate Calcium Dihydrate

    27. Akos000119515

    28. Ac-2898

    29. Am62241

    30. Bs-3869

    31. Sy003297

    32. Db-015928

    33. D1629

    34. Ft-0610648

    35. A856661

    36. Q-200211

    37. 2,6-difluorobenzoic Acid 100 Microg/ml In Acetonitrile

    38. F2191-0055

    39. Z256708094

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 158.10 g/mol
    Molecular Formula C7H4F2O2
    XLogP31.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass158.01793569 g/mol
    Monoisotopic Mass158.01793569 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity151
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1