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CS-W001157 4
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4-(2-Hydroxypropan-2-yl)benzonitrile

  • CAS No. 77802-22-3

  • Cat. No. CS-0223806
  • Molecule weight161.20
  • Purity≥97%
  • MDL No.None

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

4-(2-Hydroxypropan-2-yl)benzonitrile|CS-0223806

Structure of 77802-22-3

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General Information

  • CAS No. 77802-22-3
  • Cat. No. CS-0223806
  • Purity ≥97%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₁NO
  • Molecular Weight 161.20
  • Synonym(s) None
  • SMILES N#CC1=CC=C(C(C)(O)C)C=C1

Synthesis

  • Route1
    • 4-Acetylbenzonitrile-1|CS-0653426
      1443-80-7
    • null|null
      676-58-4
    • ~90%
    • 4-(2-Hydroxypropan-2-yl)benzonitrile|CS-0223806
      77802-22-3

    References

    • SANOFI-AVENTIS; LEE, George E.; SHRIMP II, Frederick L.; WEIBERTH, Franz J. Patent: WO2010/107969 A1, 2010 ; Location in patent: Page/Page column 6-8 ;
  • Route2
    • 4-Acetylbenzonitrile-1|CS-0653426
      1443-80-7
    • null|null
      75-16-1
    • ~68%
    • 4-(2-Hydroxypropan-2-yl)benzonitrile|CS-0223806
      77802-22-3

    References

    • Varga, Norbert; Sutkeviciute, Ieva; Guzzi, Cinzia; McGeagh, John; Petit-Haertlein, Isabelle; Gugliotta, Serena; Weiser, Joerg; Angulo, Jesus; Fieschi, Franck; Bernardi, Anna Chemistry - A European Journal, 2013 , vol. 19, # 15 p. 4786 - 4797
  • Route3
    • 4-Acetylbenzonitrile-1|CS-0653426
      1443-80-7
    • null|null
      74-88-4
    • ~%
    • 4-(2-Hydroxypropan-2-yl)benzonitrile|CS-0223806
      77802-22-3

    References

    • Popielarz; Arnold Journal of the American Chemical Society, 1990 , vol. 112, # 8 p. 3068 - 3082

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-H315-H319-H332-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   44.02
  • LogP   1.78568
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   1

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