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    Technical details about CAS 100-48-1, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS-100-48-1

    BUILDING BLOCK

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    2D Structure
    Also known as: Isonicotinonitrile, 100-48-1, 4-pyridinecarbonitrile, Pyridine-4-carbonitrile, Isonicotinic acid nitrile, 4-pyridinenitrile
    Molecular Formula
    C6H4N2
    Molecular Weight
    104.11  g/mol
    InChI Key
    GPHQHTOMRSGBNZ-UHFFFAOYSA-N
    FDA UNII
    BY3226D010
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    pyridine-4-carbonitrile
    2.1.2 InChI
    InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
    2.1.3 InChI Key
    GPHQHTOMRSGBNZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CN=CC=C1C#N
    2.2 Other Identifiers
    2.2.1 UNII
    BY3226D010
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Isonicotinonitrile

    2. 100-48-1

    3. 4-pyridinecarbonitrile

    4. Pyridine-4-carbonitrile

    5. Isonicotinic Acid Nitrile

    6. 4-pyridinenitrile

    7. .gamma.-cyanopyridine

    8. P-cyanopyridine

    9. 4-cyano Pyridine

    10. Mfcd00006417

    11. Nsc-60681

    12. By3226d010

    13. Gamma-cyanopyridine

    14. Unii-by3226d010

    15. Einecs 202-856-2

    16. Nsc 60681

    17. Ai3-19232

    18. Dsstox_cid_21528

    19. Dsstox_rid_79767

    20. Dsstox_gsid_41528

    21. 4-pyridinecarbonitrile, 98%

    22. Schembl151611

    23. Chembl504918

    24. Dtxsid9041528

    25. Gphqhtomrsgbnz-uhfffaoysa-

    26. Isoniazid Impurity C (ep)

    27. Zinc331641

    28. Act01368

    29. Bcp30880

    30. Nsc60681

    31. Tox21_300741

    32. Stk870425

    33. Akos000119008

    34. Am81279

    35. Sb52238

    36. Fampridine Impurity 2 (4-cyanopyridine)

    37. Ncgc00248155-01

    38. Ncgc00254647-01

    39. Cas-100-48-1

    40. Ds-16750

    41. Db-016063

    42. Cs-0015782

    43. Ft-0618310

    44. C02234

    45. D77982

    46. 4-pyridinecarbonitrile, Purum, >=96.0% (gc)

    47. Ac-907/25014099

    48. Q-200465

    49. Q27274960

    50. Z57899720

    51. F0001-0018

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 104.11 g/mol
    Molecular Formula C6H4N2
    XLogP30.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass104.037448136 g/mol
    Monoisotopic Mass104.037448136 g/mol
    Topological Polar Surface Area36.7 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity105
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1