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    CAS 603-11-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 603-11-2, Phthalic acid, 3-nitro-, 3-nitro-phthalic acid, 3-nitrobenzene-1,2-dicarboxylic acid, 1,2-benzenedicarboxylic acid, 3-nitro-, Mfcd00007138
    Molecular Formula
    C8H5NO6
    Molecular Weight
    211.13  g/mol
    InChI Key
    KFIRODWJCYBBHY-UHFFFAOYSA-N
    FDA UNII
    MC7W4GB97C
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-nitrophthalic acid
    2.1.2 InChI
    InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
    2.1.3 InChI Key
    KFIRODWJCYBBHY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    MC7W4GB97C
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 603-11-2

    2. Phthalic Acid, 3-nitro-

    3. 3-nitro-phthalic Acid

    4. 3-nitrobenzene-1,2-dicarboxylic Acid

    5. 1,2-benzenedicarboxylic Acid, 3-nitro-

    6. Mfcd00007138

    7. M-nitrophthalic Acid

    8. 3-nitro Phthalic Acid

    9. Nsc 3120

    10. Mc7w4gb97c

    11. Nsc-3120

    12. 3-nitrophthalicacid

    13. Nitrophthalic Acid

    14. Nsc3120

    15. 3-nitrophtalic Acid

    16. Einecs 210-030-8

    17. 3-nitrophthaiic Acid

    18. 3-nitro-1,2-benzenedicarboxylic Acid

    19. 3- Nitrophthalic Acid

    20. Ai3-02074

    21. Unii-mc7w4gb97c

    22. 3-nitrophthalic Acid, 95%

    23. 3-nitrophthalic Acid, 99%

    24. Schembl304456

    25. Dtxsid9060528

    26. Zinc149795

    27. Amy18015

    28. Bcp10869

    29. Str03241

    30. 2-carboxy-6-nitrobenzoic Acid Anion

    31. Stk397359

    32. Akos000119672

    33. Ac-10908

    34. Bb 0221131

    35. Cs-0008519

    36. Ft-0616262

    37. N0243

    38. Af-936/31262028

    39. Q1490162

    40. W-105264

    41. F3098-8760

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 211.13 g/mol
    Molecular Formula C8H5NO6
    XLogP30.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass211.01168688 g/mol
    Monoisotopic Mass211.01168688 g/mol
    Topological Polar Surface Area120 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity296
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1