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    BUILDING BLOCK

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    Chemistry

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    Also known as: 50712-63-5, 2-(4-nitrophenyl)propiononitrile, 2-(4-nitrophenyl)propionitrile, Einecs 256-731-2, 2-(4-nitrophenyl)propionitrile97, Schembl3293719
    Molecular Formula
    C9H8N2O2
    Molecular Weight
    176.17  g/mol
    InChI Key
    QCPKTMACPAKCKW-UHFFFAOYSA-N
    CAS 50712-63-5
    1 2D Structure

    CAS 50712-63-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-nitrophenyl)propanenitrile
    2.1.2 InChI
    InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3
    2.1.3 InChI Key
    QCPKTMACPAKCKW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C#N)C1=CC=C(C=C1)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 50712-63-5

    2. 2-(4-nitrophenyl)propiononitrile

    3. 2-(4-nitrophenyl)propionitrile

    4. Einecs 256-731-2

    5. 2-(4-nitrophenyl)propionitrile97

    6. Schembl3293719

    7. 2-(4-nitrophenyl)-propionitrile

    8. Dtxsid90964960

    9. 2-(4-nitrophenyl) Propane-nitrile

    10. Mfcd03427171

    11. Akos005073527

    12. Akos015912510

    13. 2-(4-nitrophenyl)propionitrile, 97%

    14. Mb-0700

    15. Cs-0323027

    16. Ft-0681206

    17. D84600

    18. W-111002

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 176.17 g/mol
    Molecular Formula C9H8N2O2
    XLogP32
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass176.058577502 g/mol
    Monoisotopic Mass176.058577502 g/mol
    Topological Polar Surface Area69.6 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity230
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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