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    CAS 634-36-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 634-36-6, Pyrogallol trimethyl ether, Benzene, trimethoxy-, Benzene, 1,2,3-trimethoxy-, Tri-o-methylpyrogallol, Trimethoxybenzene
    Molecular Formula
    C9H12O3
    Molecular Weight
    168.19  g/mol
    InChI Key
    CRUILBNAQILVHZ-UHFFFAOYSA-N
    FDA UNII
    MRE1O894FG
    1,2,3-trimethoxybenzene is a natural product found in Tetrapanax papyrifer with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,2,3-trimethoxybenzene
    2.1.2 InChI
    InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
    2.1.3 InChI Key
    CRUILBNAQILVHZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C(=CC=C1)OC)OC
    2.2 Other Identifiers
    2.2.1 UNII
    MRE1O894FG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,2,3-tmb

    2.3.2 Depositor-Supplied Synonyms

    1. 634-36-6

    2. Pyrogallol Trimethyl Ether

    3. Benzene, Trimethoxy-

    4. Benzene, 1,2,3-trimethoxy-

    5. Tri-o-methylpyrogallol

    6. Trimethoxybenzene

    7. 1,2,3-trimethoxy Benzene

    8. 1,2,3-trimethoxybenzen

    9. Mfcd00008358

    10. 1,2,3-trimethoxy-benzene

    11. Mre1o894fg

    12. Nsc-10124

    13. Methylsyringol (van)

    14. Unii-mre1o894fg

    15. Einecs 211-207-2

    16. Nsc 10124

    17. 1,3-trimethoxybenzene

    18. Ai3-02077

    19. 2,3,4-trimethoxybenzene

    20. 1.2.3-trimethoxybenzene

    21. Bmse010218

    22. Cambridge Id 5108143

    23. Schembl151213

    24. Dtxsid1060899

    25. Chebi:86529

    26. Cruilbnaqilvhz-uhfffaoysa-

    27. 1,2,3-trimethoxybenzene, 98%

    28. Hms1577e02

    29. Zinc152503

    30. Bcp33591

    31. Nsc10124

    32. Stk499049

    33. Akos000120025

    34. Cs-w017808

    35. Hy-w017092

    36. As-12689

    37. Sy036393

    38. Db-003154

    39. Ft-0606231

    40. T1102

    41. D70961

    42. 634t366

    43. A834379

    44. Ah-034/32464032

    45. Q-200055

    46. Pyrogallol Trimethyl Ether;benzene, 1,2,3-trimethoxy-

    47. Q27159216

    48. F0001-1721

    49. Z955123676

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 168.19 g/mol
    Molecular Formula C9H12O3
    XLogP31.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass168.078644241 g/mol
    Monoisotopic Mass168.078644241 g/mol
    Topological Polar Surface Area27.7 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity115
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1