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CS-W001157 4
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3-(Oxiran-2-yl)benzonitrile

  • CAS No. 13906-62-2

  • Cat. No. CS-0309282
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

3-(Oxiran-2-yl)benzonitrile|CS-0309282

Structure of 13906-62-2

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General Information

  • CAS No. 13906-62-2
  • Cat. No. CS-0309282
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇NO
  • Molecular Weight 145.16
  • Synonym(s) 3-oxiranyl-benzonitrile
  • SMILES O1C(C2=CC(C#N)=CC=C2)C1

Synthesis

  • Route1

    References

    • SHIONOGI and CO., LTD.; EURO-CELTIQUE S.A Patent: WO2008/8398 A2, 2008 ; Location in patent: Page/Page column 367 ;
  • Route2
    • 3-Vinylbenzonitrile|CS-0666927
      5338-96-5
    • ~%
    • 3-(Oxiran-2-yl)benzonitrile|CS-0309282
      13906-62-2

    References

    • Bernasconi, Silvana; Orsini, Fulvia; Sello, Guido; Di Gennaro, Patrizia Tetrahedron Asymmetry, 2004 , vol. 15, # 10 p. 1603 - 1606
  • Route3

    References

    • Barrow, James C; Nantermet, Philippe G; Selnick, Harold G; Glass, Kristen L; Ngo, Phung L; Young, Mary Beth; Pellicore, Janetta M; Breslin, Michael J; Hutchinson, John H; Freidinger, Roger M; Condra, Cindra; Karczewski, Jerzy; Bednar, Rodney A; Gaul, Stanley L; Stern, Andrew; Gould, Robert; Connolly, Thomas M Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 20 p. 2691 - 2696

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   36.32
  • LogP   1.62958
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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