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    Technical details about CAS 630-18-2, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 630-18-2

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    2D Structure
    Also known as: Pivalonitrile, 630-18-2, 2,2-dimethylpropanenitrile, Tert-butyl cyanide, Propanenitrile, 2,2-dimethyl-, 2,2-dimethylpropionitrile
    Molecular Formula
    C5H9N
    Molecular Weight
    83.13  g/mol
    InChI Key
    JAMNHZBIQDNHMM-UHFFFAOYSA-N
    FDA UNII
    AQD7ZXJ3PR
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,2-dimethylpropanenitrile
    2.1.2 InChI
    InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
    2.1.3 InChI Key
    JAMNHZBIQDNHMM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    AQD7ZXJ3PR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Pivalonitrile

    2. 630-18-2

    3. 2,2-dimethylpropanenitrile

    4. Tert-butyl Cyanide

    5. Propanenitrile, 2,2-dimethyl-

    6. 2,2-dimethylpropionitrile

    7. Tert-butylnitrile

    8. 2-cyano-2-methylpropane

    9. Trimethyl Acetonitrile

    10. 2,2-dimethylpropanenitril

    11. Nsc 890

    12. Aqd7zxj3pr

    13. Nsc-890

    14. Neopentanenitrile

    15. Nsc890

    16. Einecs 211-133-0

    17. T-bucn

    18. Mfcd00001847

    19. Unii-aqd7zxj3pr

    20. Ai3-33242

    21. Propanenitrile,2-dimethyl-

    22. 2,2-dimethyl-propionitrile

    23. Trimethylacetonitrile, 98%

    24. 2,2-dimethylpropane Nitrile

    25. 2,2-dimethyl-propanenitrile

    26. 2,2,2-trimethyl Acetonitrile

    27. (ch3)3c-cn

    28. Dtxsid7060887

    29. Albb-031645

    30. Zinc1587676

    31. Akos009145687

    32. Ls-11506

    33. Cs-0017904

    34. P0463

    35. En300-28910

    36. Z-1020

    37. Q7199624

    38. F0001-1709

    39. Z1210869361

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 83.13 g/mol
    Molecular Formula C5H9N
    XLogP31.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass83.073499291 g/mol
    Monoisotopic Mass83.073499291 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count6
    Formal Charge0
    Complexity77.8
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1