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    CAS 610-27-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 610-27-5, 5-nitrophthalic acid, 4-nitrobenzene-1,2-dicarboxylic acid, 1,2-benzenedicarboxylic acid, 4-nitro-, Phthalic acid, 4-nitro-, 4-nitrophthalicacid
    Molecular Formula
    C8H5NO6
    Molecular Weight
    211.13  g/mol
    InChI Key
    SLBQXWXKPNIVSQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

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

    1. 610-27-5

    2. 5-nitrophthalic Acid

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

    4. 1,2-benzenedicarboxylic Acid, 4-nitro-

    5. Phthalic Acid, 4-nitro-

    6. 4-nitrophthalicacid

    7. Mfcd00007252

    8. Nsc 5395

    9. Einecs 210-215-3

    10. P-nitrophthalic Acid

    11. 4-nitro-phthalic Acid

    12. Ai3-08820

    13. Unii-kgn4549btd

    14. Kgn4549btd

    15. 4-nitrophthalic Acid, 92%

    16. Schembl260006

    17. 4-nitrobenzene-1,2-dioic Acid

    18. Chembl2179898

    19. Dtxsid8060581

    20. Nsc5395

    21. Zinc157056

    22. 4-nitrophthalic Acid, >=97.0%

    23. Amy17987

    24. Cs-m0147

    25. Nsc-5395

    26. Bbl027637

    27. Stk397442

    28. Akos000120353

    29. Akos025395684

    30. Ac-4825

    31. As-15912

    32. Sy035500

    33. 4-nitrophthalic Acid 100 Ng/ml In Water

    34. Ft-0602369

    35. N0244

    36. J-515887

    37. Z56781926

    38. F0001-1599

    39. K8g

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 211.13 g/mol
    Molecular Formula C8H5NO6
    XLogP30.9
    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