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    CAS 628-20-6

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    CAS 628-20-6
    Also known as: 628-20-6, 4-chlorobutanenitrile, Butanenitrile, 4-chloro-, Butyronitrile, 4-chloro-, Gamma-chlorobutyronitrile, 4-chloro-butyronitrile
    Molecular Formula
    C4H6ClN
    Molecular Weight
    103.55  g/mol
    InChI Key
    ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
    FDA UNII
    9JDK6275GP
    1 2D Structure

    CAS 628-20-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chlorobutanenitrile
    2.1.2 InChI
    InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2
    2.1.3 InChI Key
    ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(CC#N)CCl
    2.2 Other Identifiers
    2.2.1 UNII
    9JDK6275GP
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 628-20-6

    2. 4-chlorobutanenitrile

    3. Butanenitrile, 4-chloro-

    4. Butyronitrile, 4-chloro-

    5. Gamma-chlorobutyronitrile

    6. 4-chloro-butyronitrile

    7. .gamma.-chlorobutyronitrile

    8. Mfcd00001972

    9. 9jdk6275gp

    10. Nsc-8410

    11. Nsc 8410; Gamma-chlorobutyronitrile

    12. 1-chloro-3-cyanopropane

    13. Nsc 8410

    14. Einecs 211-031-6

    15. Brn 1633582

    16. Ai3-52325

    17. 4chlorobutyronitrile

    18. 4-chlorobutytonitrile

    19. 4-chloro-butanenitrile

    20. 4-chloranylbutanenitrile

    21. 3-chloro-1-cyanopropane

    22. 1-iodo-4-ethoxy-benzene

    23. Unii-9jdk6275gp

    24. 4-chlorobutyronitrile, 97%

    25. 4-02-00-00827 (beilstein Handbook Reference)

    26. Schembl435492

    27. Dtxsid0060850

    28. Nsc8410

    29. Amy40893

    30. Cs-d1161

    31. Str02693

    32. Zinc1586659

    33. Stl185541

    34. Akos000120694

    35. Sy001790

    36. Db-054298

    37. Ft-0618204

    38. A834018

    39. Q-200458

    40. F0001-1691

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 103.55 g/mol
    Molecular Formula C4H6ClN
    XLogP30.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass103.0188769 g/mol
    Monoisotopic Mass103.0188769 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count6
    Formal Charge0
    Complexity61.2
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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