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    CAS 455-40-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 455-40-3, Benzoic acid, 3,5-difluoro-, Mfcd00010323, Nsc403726, 3,5 difluorobenzoic acid, 3,5 difluoro benzoic acid
    Molecular Formula
    C7H4F2O2
    Molecular Weight
    158.10  g/mol
    InChI Key
    GONAVIHGXFBTOZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

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

    1. 455-40-3

    2. Benzoic Acid, 3,5-difluoro-

    3. Mfcd00010323

    4. Nsc403726

    5. 3,5 Difluorobenzoic Acid

    6. 3,5 Difluoro Benzoic Acid

    7. 3,5-di-fluorobenzoic Acid

    8. 3,5-difluoro-benzoic Acid

    9. Schembl157714

    10. Dtxsid80196536

    11. 3,5-difluorobenzoic Acid, 97%

    12. Zinc409276

    13. Act09682

    14. Stl169003

    15. Akos000120654

    16. Ab01033

    17. Ac-3950

    18. Cs-w016212

    19. Nsc 403726

    20. Nsc-403726

    21. Ps-8818

    22. Sy013820

    23. Db-022051

    24. Am20060099

    25. D2596

    26. Ft-0614595

    27. En300-20992

    28. J-511326

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 158.10 g/mol
    Molecular Formula C7H4F2O2
    XLogP31.8
    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