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    BUILDING BLOCK

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    Chemistry

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    Also known as: Cyanoethyl acetate, 5325-93-9, Hydracrylonitrile, acetate, Nsc-235, 3-(acetyloxy)propanenitrile, Cyanoethylacetate
    Molecular Formula
    C5H7NO2
    Molecular Weight
    113.11  g/mol
    InChI Key
    IJJJSNBMFDDFBC-UHFFFAOYSA-N
    FDA UNII
    DM3LX462YU
    CAS 5325-93-9
    1 2D Structure

    CAS 5325-93-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-cyanoethyl acetate
    2.1.2 InChI
    InChI=1S/C5H7NO2/c1-5(7)8-4-2-3-6/h2,4H2,1H3
    2.1.3 InChI Key
    IJJJSNBMFDDFBC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCCC#N
    2.2 Other Identifiers
    2.2.1 UNII
    DM3LX462YU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Cyanoethyl Acetate

    2. 5325-93-9

    3. Hydracrylonitrile, Acetate

    4. Nsc-235

    5. 3-(acetyloxy)propanenitrile

    6. Cyanoethylacetate

    7. Nsc235

    8. 3-acetoxypropionitrile

    9. Dm3lx462yu

    10. Schembl1235849

    11. Propanenitrile, 3-(acetyloxy)-

    12. Acetic Acid 2-cyano-ethyl Ester

    13. Dtxsid70276977

    14. Ijjjsnbmfddfbc-uhfffaoysa-n

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 113.11 g/mol
    Molecular Formula C5H7NO2
    XLogP3-0.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area50.1
    Heavy Atom Count8
    Formal Charge0
    Complexity122
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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