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    Technical details about MolPort-001-791-892, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-791-892

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    Also known as: 4-bromobutanenitrile, 5332-06-9, Butanenitrile, 4-bromo-, 3-bromopropyl cyanide, 3-cyanopropyl bromide, 1253-67-4
    Molecular Formula
    C4H6BrN
    Molecular Weight
    148.00  g/mol
    InChI Key
    CQPGDDAKTTWVDD-UHFFFAOYSA-N
    FDA UNII
    ZL4S2TPT2V
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromobutanenitrile
    2.1.2 InChI
    InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2
    2.1.3 InChI Key
    CQPGDDAKTTWVDD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(CC#N)CBr
    2.2 Other Identifiers
    2.2.1 UNII
    ZL4S2TPT2V
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 4-bromobutanenitrile

    2. 5332-06-9

    3. Butanenitrile, 4-bromo-

    4. 3-bromopropyl Cyanide

    5. 3-cyanopropyl Bromide

    6. 1253-67-4

    7. Butyronitrile, 4-bromo-

    8. Gamma-bromobutyronitrile

    9. 1-bromo-3-cyanopropane

    10. Usaf Do-6

    11. 4-bromo-butyronitrile

    12. Nsc 3972

    13. Mfcd00001971

    14. .gamma.-bromobutyronitrile

    15. Zl4s2tpt2v

    16. Nsc-3972

    17. Trimethylene Bromocyanide

    18. Nsc3972

    19. 4-bromobutannitrile

    20. 4-bromobutanonitrile

    21. Einecs 226-236-6

    22. Brn 0956577

    23. Ai3-52296

    24. Unii-zl4s2tpt2v

    25. Wln: Nc3e

    26. 4-bromobutyronitrile, 97%

    27. Schembl129963

    28. Dtxsid5063786

    29. Amy10438

    30. Zinc1672936

    31. Akos009157109

    32. Cs-w004123

    33. Cs-17314

    34. Sy012834

    35. Db-027022

    36. B0565

    37. Ft-0617881

    38. Ft-0650721

    39. 4-02-00-00836 (beilstein Handbook Reference)

    40. Benzenepropanoic Acid, 4-(methylthio)-.alpha.-oxo-

    41. J-802131

    42. Q-200448

    43. F0001-1378

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 148.00 g/mol
    Molecular Formula C4H6BrN
    XLogP31
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass146.96836 g/mol
    Monoisotopic Mass146.96836 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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