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6-Oxo-2-(pentafluoro-λ6-sulfanyl)cyclohexa-2,4-dien-1-ylium

  • CAS No. 672-31-1

  • Cat. No. CS-0315684
  • Molecule weight220.16
  • Purity≥98%
  • MDL No.None

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

6-Oxo-2-(pentafluoro-λ6-sulfanyl)cyclohexa-2,4-dien-1-ylium|CS-0315684

Structure of 672-31-1

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General Information

  • CAS No. 672-31-1
  • Cat. No. CS-0315684
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₅F₅OS
  • Molecular Weight 220.16
  • Synonym(s) 3-(Pentafluorothio)phenol
  • SMILES FS(F)(F)(F)(C1=CC(O)=CC=C1)F

Synthesis

  • Route1
    • 1-Methoxy-3-(pentafluoro-λ6-sulfanyl)benzene|CS-0247029
      1272542-23-0
    • ~96%
    • 6-Oxo-2-(pentafluoro-λ6-sulfanyl)cyclohexa-2,4-dien-1-ylium|CS-0315684
      672-31-1

    References

    • USTAV ORGANICKE CHEMIE A BIOCHEMIE AKADEMIE VED CESKE REPUBLIKY, v.v.i.; BEIER, Petr Patent: WO2012/45290 A1, 2012 ; Location in patent: Page/Page column 20 ;
  • Route2

    References

    • Chimia, , vol. 58, # 3 p. 138 - 142
  • Route3

    References

    • US2007/259943 A1, ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301-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   20.23
  • LogP   4.0496
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   1

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