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    CAS 636-93-1

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    CAS 636-93-1
    Also known as: 636-93-1, 5-nitroguaiacol, Phenol, 2-methoxy-5-nitro-, 2-methoxy-5-nitro-phenol, 3-hydroxy-4-methoxynitrobenzene, 2-hydroxy-4-nitroanisole
    Molecular Formula
    C7H7NO4
    Molecular Weight
    169.13  g/mol
    InChI Key
    KXKCTSZYNCDFFG-UHFFFAOYSA-N
    FDA UNII
    E5T11I2JUB
    1 2D Structure

    CAS 636-93-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methoxy-5-nitrophenol
    2.1.2 InChI
    InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3
    2.1.3 InChI Key
    KXKCTSZYNCDFFG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)[N+](=O)[O-])O
    2.2 Other Identifiers
    2.2.1 UNII
    E5T11I2JUB
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 636-93-1

    2. 5-nitroguaiacol

    3. Phenol, 2-methoxy-5-nitro-

    4. 2-methoxy-5-nitro-phenol

    5. 3-hydroxy-4-methoxynitrobenzene

    6. 2-hydroxy-4-nitroanisole

    7. Mfcd00015561

    8. E5t11i2jub

    9. Unii-e5t11i2jub

    10. Einecs 211-269-0

    11. 2-methoxy-5-nitro Phenol

    12. 2-methyloxy-5-nitrophenol

    13. Cambridge Id 5108253

    14. Guaiacol, 5-nitro-

    15. Schembl443353

    16. Ghl.pd_mitscher_leg0.1131

    17. 3-nitro-6-methoxyphenol

    18. Dtxsid1047021

    19. 2-methoxy-5-nitrophenol, 98%

    20. Chebi:81049

    21. 4-nitro-2-hydroxyanisole

    22. Zinc295034

    23. Albb-025040

    24. Cs-b1762

    25. 2-hydroxy-1-methoxy-4-nitrobenzene

    26. 3-hydroxy-4-methoxy-1-nitrobenzene

    27. Stl411904

    28. Akos000121448

    29. Ps-4080

    30. Ac-10141

    31. Bp-21455

    32. Sy017638

    33. Db-021281

    34. Am20050145

    35. Ft-0620707

    36. N0498

    37. C17385

    38. 636m931

    39. A868062

    40. Ae-641/00127024

    41. W-104886

    42. Q27155007

    43. L8q

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 169.13 g/mol
    Molecular Formula C7H7NO4
    XLogP31.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass169.03750770 g/mol
    Monoisotopic Mass169.03750770 g/mol
    Topological Polar Surface Area75.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity167
    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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