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3-(Benzo[d][1,3]dioxol-5-yl)-3-oxopropanenitrile

  • CAS No. 96220-14-3

  • Cat. No. CS-0180973
  • Molecule weight189.17
  • Purity≥97%
  • MDL No.MFCD08558157

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

3-(Benzo[d][1,3]dioxol-5-yl)-3-oxopropanenitrile|CS-0180973

Structure of 96220-14-3

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General Information

  • CAS No. 96220-14-3
  • Cat. No. CS-0180973
  • Purity ≥97%
  • MDL No. MFCD08558157
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₇NO₃
  • Molecular Weight 189.17
  • Synonym(s) Piperonyloylacetonitrile
  • SMILES O=C(CC#N)C1=CC=C2OCOC2=C1

Synthesis

  • Route1

    References

    • DYBLY AG; KEMPEN, Herman; BELLUS, Daniel; STAEHELIN, Barbara Patent: WO2010/49466 A1, 2010 ; Location in patent: Page/Page column 11 ;
  • Route2
    • Ethyl benzo[d][1,3]dioxole-5-carboxylate|CS-0455000
      6951-08-2
    • null|null
      75-05-8
    • ~%
    • 3-(Benzo[d][1,3]dioxol-5-yl)-3-oxopropanenitrile|CS-0180973
      96220-14-3

    References

    • Archiv der Pharmazie (Weinheim, Germany), , vol. 290, p. 1,11

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+H312+H332-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   59.32
  • LogP   1.51168
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   2

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