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    CAS 1583-58-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1583-58-0, Benzoic acid, 2,4-difluoro-, 2,4-dfba, Mfcd00011670, 2,4-difluorobenzoicacid, 2,4-difluoro-benzoic acid
    Molecular Formula
    C7H4F2O2
    Molecular Weight
    158.10  g/mol
    InChI Key
    NJYBIFYEWYWYAN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,4-difluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
    2.1.3 InChI Key
    NJYBIFYEWYWYAN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1F)F)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1583-58-0

    2. Benzoic Acid, 2,4-difluoro-

    3. 2,4-dfba

    4. Mfcd00011670

    5. 2,4-difluorobenzoicacid

    6. 2,4-difluoro-benzoic Acid

    7. Nsc10312

    8. Einecs 216-430-9

    9. 2,4-difluorbenzoic Acid

    10. 2,4-difluorobezoic Acid

    11. 2,4 Difluorobenzoic Acid

    12. 2,4-difluoro Benzoic Acid

    13. Schembl366061

    14. Dtxsid00166397

    15. 2,4-difluorobenzoic Acid, 98%

    16. Zinc167018

    17. Act11997

    18. Nsc 10312

    19. Nsc-10312

    20. Stl169004

    21. Akos000119359

    22. Ab01069

    23. Ac-3099

    24. Cs-w002068

    25. Ps-8819

    26. Bp-12833

    27. Sy003827

    28. Db-023758

    29. Am20030066

    30. D1833

    31. Ft-0610087

    32. W-107997

    33. Q63397983

    34. F0001-0564

    35. Z1259040984

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 158.10 g/mol
    Molecular Formula C7H4F2O2
    XLogP31.9
    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
    Complexity161
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1