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  • Veratronitrile,3,4-Dimethoxybenzonitrile,D132306_ALDRICH,3,4-Dimethoxy
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    Veratronitrile
    3,4-Dimethoxybenzonitrile
    D132306_ALDRICH
    3,4-Dimethoxybenzoic acid nitrile
    BENZONITRILE, 3,4-DIMETHOXY-
    NSC27016
    EINECS 217-969-2
    NSC209526
    ZINC00336934
    ST5214584

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight163.17326 [g/mol]
    Molecular FormulaC9H9NO2
    XLogP1.3
    H-Bond Donor0
    H-Bond Acceptor3
    Rotatable Bond Count2
    Exact Mass163.063329
    MonoIsotopic Mass163.063329
    Topological Polar Surface Area42.3
    Heavy Atom Count12
    Formal Charge0
    Complexity184
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 3,4-dimethoxybenzonitrile
    Canonical SMILES: COC1=C(C=C(C=C1)C#N)OC
    InChI: InChI=1/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3

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