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    Technical details about CAS 1955-46-0, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1955-46-0

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    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

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    2D Structure
    1. Also known as: 1955-46-0, 5-nitroisophthalic acid monomethyl ester, Methyl 5-nitroisophthalate, Monomethyl 5-nitroisophthalate, Mono-methyl 5-nitroisophthalate, 3-methoxycarbonyl-5-nitrobenzoic acid
    Molecular Formula
    C9H7NO6
    Molecular Weight
    225.15  g/mol
    InChI Key
    ZCRNIIJXDRYWDU-UHFFFAOYSA-N
    FDA UNII
    V8UVV7P68X
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-methoxycarbonyl-5-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)
    2.1.3 InChI Key
    ZCRNIIJXDRYWDU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    V8UVV7P68X
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1955-46-0

    2. 5-nitroisophthalic Acid Monomethyl Ester

    3. Methyl 5-nitroisophthalate

    4. Monomethyl 5-nitroisophthalate

    5. Mono-methyl 5-nitroisophthalate

    6. 3-methoxycarbonyl-5-nitrobenzoic Acid

    7. 5-nitroisophthalic Acid, Monomethyl Ester

    8. Methyl Hydrogen 5-nitroisophthalate

    9. 1,3-benzenedicarboxylic Acid, 5-nitro-, Monomethyl Ester

    10. Mfcd00009793

    11. V8uvv7p68x

    12. 1,3-benzenedicarboxylic Acid, 5-nitro-, 1-methyl Ester

    13. Monomethyl-5-nitroisophthalate

    14. Mono-methyl-5-nitroisophthalic Acid

    15. Mono-methyl-5-nitroisophthalate

    16. Monomethyl 5-nitrobenzene-1,3-dicarboxylate

    17. Methyl 5-nitrohydrogen.isophthalate

    18. Einecs 217-793-6

    19. 3-methoxycarbonyl-5-nitro-benzoic Acid

    20. Methyl5-nitroisophthalate

    21. Unii-v8uvv7p68x

    22. Ec 217-793-6

    23. Schembl38446

    24. Dtxsid50883784

    25. Methyl 3-carboxy-5-nitrobenzoate

    26. Bcp31398

    27. Stl069446

    28. 3-nitro-5-methoxycarbonylbenzoic Acid

    29. Akos000119453

    30. Mono-methyl 5-nitroisophthalate, 99%

    31. Ab00998

    32. Cs-w020559

    33. 5-nitro-isophthalic Acid Monomethylester

    34. 5-nitro-isophtalic Acid Mono Methyl Ester

    35. 5-nitro-isophthalic Acid Monomethyl Ester

    36. 5-nitroisophthalic Acid Mono-methyl Ester

    37. Ac-11502

    38. Sy026764

    39. 5-nitro-isophthalic Acid Mono Methyl Ester

    40. 3-(methoxycarbonyl)-5-nitrobenzoic Acid #

    41. N0641

    42. Ns00005178

    43. En300-20315

    44. W-107688

    45. Z104477720

    46. 5-nitro-1,3-benzenedicarboxylic Acid Methyl Ester

    47. Mono-methyl 5-nitroisophthalate, Pestanal(r), Analytical Standard

    48. Methyl Hydrogen 5-nitroisophthalate;3-nitro-5-(methoxycarbonyl)benzoic Acid;

    49. 3-(methoxycarbonyl)-5-nitrobenzoic Acid;5-nitroisophthalic Acid Monomethyl Ester;monomethyl 5-nitroisophthalate

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 225.15 g/mol
    Molecular Formula C9H7NO6
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area109
    Heavy Atom Count16
    Formal Charge0
    Complexity310
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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