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3-(3,3-Difluorocyclobutyl)-3-oxopropanenitrile

  • CAS No. 1234616-26-2

  • Cat. No. CS-0051769
  • Molecule weight159.13
  • Purity≥97%
  • MDL No.None

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

3-(3,3-Difluorocyclobutyl)-3-oxopropanenitrile|CS-0051769

Structure of 1234616-26-2

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General Information

  • CAS No. 1234616-26-2
  • Cat. No. CS-0051769
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₇F₂NO
  • Molecular Weight 159.13
  • Synonym(s) None
  • SMILES FC1(F)CC(C1)C(=O)CC#N

Synthesis

  • Route1
    • null|null
      1425931-94-7
    • null|null
      75-05-8
    • ~%
    • 3-(3,3-Difluorocyclobutyl)-3-oxopropanenitrile|CS-0051769
      1234616-26-2

    References

    • F. HOFFMANN-LA ROCHE AG; ALIAGAS-MARTIN, Ignacio; CRAWFORD, James John; MATHIEU, Simon; RUDOLPH, Joachim; LEE, Wendy Patent: WO2013/92940 A1, 2013 ; Location in patent: Page/Page column 35 ;
  • Route2
    • null|null
      1425931-93-6
    • ~%
    • 3-(3,3-Difluorocyclobutyl)-3-oxopropanenitrile|CS-0051769
      1234616-26-2

    References

    • F. HOFFMANN-LA ROCHE AG; ALIAGAS-MARTIN, Ignacio; CRAWFORD, James John; MATHIEU, Simon; RUDOLPH, Joachim; LEE, Wendy Patent: WO2013/92940 A1, 2013 ;
  • Route3

    References

    • F. HOFFMANN-LA ROCHE AG; ALIAGAS-MARTIN, Ignacio; CRAWFORD, James John; MATHIEU, Simon; RUDOLPH, Joachim; LEE, Wendy Patent: WO2013/92940 A1, 2013 ;

Safety Information

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GHS Pictogram : N/A
GHS No : N/A
Signal Word : N/A
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

  • TPSA   40.86
  • LogP   1.51448
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   2

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