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    CAS 385-02-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 385-02-4, 6-fluoro-2-nitrobenzoic acid, 2-fluoro-6-nitrobenzoicacid, Benzoic acid, 2-fluoro-6-nitro-, 2-fluoro-6-nitro-benzoic acid, Mfcd01862079
    Molecular Formula
    C7H4FNO4
    Molecular Weight
    185.11  g/mol
    InChI Key
    MPDZCNPDHUUPRL-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-fluoro-6-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4FNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
    2.1.3 InChI Key
    MPDZCNPDHUUPRL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)F)C(=O)O)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 385-02-4

    2. 6-fluoro-2-nitrobenzoic Acid

    3. 2-fluoro-6-nitrobenzoicacid

    4. Benzoic Acid, 2-fluoro-6-nitro-

    5. 2-fluoro-6-nitro-benzoic Acid

    6. Mfcd01862079

    7. 2-carboxy-3-fluoronitrobenzene

    8. 6-fluoro-nitrobenzoic Acid

    9. Schembl355378

    10. 2-fluoro-6-nitrobenzoic Acid #

    11. Dtxsid20345324

    12. Act00237

    13. Bcp01141

    14. Zinc2386501

    15. Ac-880

    16. Bbl103245

    17. Stl557055

    18. Akos005063885

    19. Cs-w002848

    20. Gs-3528

    21. Sy002689

    22. 2-fluoro-6-nitrobenzoic Acid, Aldrichcpr

    23. Db-006132

    24. A6520

    25. Am20050557

    26. F1107

    27. Ft-0601395

    28. 385f024

    29. J-509500

    30. 2-fluoro-6-nitro-benzoic Acid;2-fluoro-6-nitrobenzoic Acid

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 185.11 g/mol
    Molecular Formula C7H4FNO4
    XLogP31
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass185.01243577 g/mol
    Monoisotopic Mass185.01243577 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity227
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1