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  • 4-Nitrophthalonitrile,Phthalonitrile, 4-nitro-,3,4-Dicyanonitrobenzene
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    4-Nitrophthalonitrile
    Phthalonitrile, 4-nitro-
    3,4-Dicyanonitrobenzene
    5-Nitro-1,2-benzenedicarbonitrile
    1,2-Benzenedicarbonitrile, 4-nitro-
    330590_ALDRICH
    4-Nitro-1,2-benzenedicarbonitrile
    5-Nitrobenzene-1,2-dicarbonitrile
    73757_FLUKA
    EINECS 250-748-9

    [Structure]
    4-Nitrophthalonitrile,Phthalonitrile, 4-nitro-,3,4-Dicyanonitrobenzene

    [ Properties Computed from Structure]
    Molecular Weight173.12832 [g/mol]
    Molecular FormulaC8H3N3O2
    XLogP1.4
    H-Bond Donor0
    H-Bond Acceptor4
    Rotatable Bond Count0
    Exact Mass173.022526
    MonoIsotopic Mass173.022526
    Topological Polar Surface Area90.7
    Heavy Atom Count13
    Formal Charge0
    Complexity302
    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: 4-nitrophthalonitrile
    Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C#N)C#N
    InChI: InChI=1/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H

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