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CS-W001157 4
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3-(Difluoromethyl)benzonitrile

  • CAS No. 55805-13-5

  • Cat. No. CS-0144652
  • Molecule weight153.13
  • Purity95+%
  • MDL No.MFCD19053256

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

3-(Difluoromethyl)benzonitrile|CS-0144652

Structure of 55805-13-5

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General Information

  • CAS No. 55805-13-5
  • Cat. No. CS-0144652
  • Purity 95+%
  • MDL No. MFCD19053256
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅F₂N
  • Molecular Weight 153.13
  • Synonym(s) alpha,alpha-Difluoro-m-tolunitrile, 3-Cyanobenzal fluoride
  • SMILES FC(F)C1=CC(C#N)=CC=C1

Synthesis

  • Route1

    References

    • Bristol-Myers Squibb Company Patent: US2007/3539 A1, 2007 ; Location in patent: Page/Page column 83 ; US 20070003539 A1
  • Route2
    • 2-(3-Cyanophenyl)-2,2-difluoroacetic acid|CS-0269082
      1249974-01-3
    • ~%
    • 3-(Difluoromethyl)benzonitrile|CS-0144652
      55805-13-5

    References

    • Fujikawa, Kenichi; Fujioka, Yasutaka; Kobayashi, Akira; Amii, Hideki Organic Letters, 2011 , vol. 13, # 20 p. 5560 - 5563
  • Route3
    • Ethyl 2-(3-cyanophenyl)-2,2-difluoroacetate|CS-0443328
      1249788-93-9
    • ~%
    • 3-(Difluoromethyl)benzonitrile|CS-0144652
      55805-13-5

    References

    • Fujikawa, Kenichi; Fujioka, Yasutaka; Kobayashi, Akira; Amii, Hideki Organic Letters, 2011 , vol. 13, # 20 p. 5560 - 5563

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS05
Signal Word : Danger
UN#: 3265
Class : 8
Packing Group : Ⅱ
Hazard Statements : H314-H412
Precautionary Statements : P260-P264-P273-P280-P301+P330+P331-P304+P340-P363-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   2.49588
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   1

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