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    CAS 619-14-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 619-14-7, 3-hydroxy-4-nitro-benzoic acid, Benzoic acid, 3-hydroxy-4-nitro-, 4-nitro-3-hydroxybenzoic acid, Mfcd00007110, Ssb8fku365
    Molecular Formula
    C7H5NO5
    Molecular Weight
    183.12  g/mol
    InChI Key
    XLDLRRGZWIEEHT-UHFFFAOYSA-N
    FDA UNII
    SSB8FKU365
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-hydroxy-4-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)
    2.1.3 InChI Key
    XLDLRRGZWIEEHT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C(=O)O)O)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    SSB8FKU365
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 619-14-7

    2. 3-hydroxy-4-nitro-benzoic Acid

    3. Benzoic Acid, 3-hydroxy-4-nitro-

    4. 4-nitro-3-hydroxybenzoic Acid

    5. Mfcd00007110

    6. Ssb8fku365

    7. Nsc-46823

    8. Nsc46823

    9. Einecs 210-580-9

    10. 3-carboxy-6-nitrophenol

    11. Unii-ssb8fku365

    12. 3-hydroxy4nitrobenzoic Acid

    13. Schembl459609

    14. 3-hydroxy-4-nitro Benzoic Acid

    15. Dtxsid20210922

    16. Zinc164913

    17. Act00883

    18. Cs-d0899

    19. Str04954

    20. Ac-512

    21. Nsc 46823

    22. Stl412110

    23. 3-hydroxy-4-nitrobenzoic Acid, 95%

    24. Akos001064486

    25. Akos025395589

    26. Ab00843

    27. Sy005689

    28. Db-028517

    29. Ft-0602212

    30. H0635

    31. En300-18617

    32. 19h147

    33. A833483

    34. Ae-562/43459443

    35. W-105079

    36. Z85939519

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 183.12 g/mol
    Molecular Formula C7H5NO5
    XLogP32
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area103
    Heavy Atom Count13
    Formal Charge0
    Complexity223
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1