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    CAS 455-86-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 455-86-7, Benzoic acid, 3,4-difluoro-, Mfcd00011672, 3,4-difluoro-benzoic acid, Nsc 190686, 3,4-difluorobenzoicacid
    Molecular Formula
    C7H4F2O2
    Molecular Weight
    158.10  g/mol
    InChI Key
    FPENCTDAQQQKNY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4-difluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
    2.1.3 InChI Key
    FPENCTDAQQQKNY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C(=O)O)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 455-86-7

    2. Benzoic Acid, 3,4-difluoro-

    3. Mfcd00011672

    4. 3,4-difluoro-benzoic Acid

    5. Nsc 190686

    6. 3,4-difluorobenzoicacid

    7. Einecs 207-249-6

    8. 3,4-dichloropnenol

    9. Nsc190686

    10. Schembl27151

    11. Dtxsid60196539

    12. 3,4-difluorobenzoic Acid, 98%

    13. Zinc2243279

    14. Ck2210

    15. Stk802568

    16. Akos000121204

    17. Ac-6252

    18. Bs-3870

    19. Cs-w009127

    20. Nsc-190686

    21. Sy005367

    22. Db-021885

    23. A1712

    24. Am20040508

    25. D1908

    26. Ft-0614279

    27. En300-18968

    28. 3,4-difluorobenzoic Acid, Purum, >=98.0% (t)

    29. 455d867

    30. An-652/40227387

    31. Q-200340

    32. F0001-1233

    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
    Complexity161
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1