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CS-W001157 4
Total: USD 88.00

2-Phenylbutanenitrile

  • CAS No. 769-68-6

  • Cat. No. CS-W010997
  • Molecule weight145.21
  • Purity≥97%
  • MDL No.MFCD00001876

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

2-Phenylbutanenitrile|CS-W010997

Structure of 769-68-6

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General Information

  • CAS No. 769-68-6
  • Cat. No. CS-W010997
  • Purity ≥97%
  • MDL No. MFCD00001876
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₁N
  • Molecular Weight 145.21
  • Synonym(s) (2R)-2-phenylbutanenitrile
  • SMILES CCC(C1=CC=CC=C1)C#N

Description

2-Phenylbutyronitrile was used in the preparation of Michael-adducts. It was also used in the preparation of S-amides by nitrile hydratase.

Synthesis

  • Route1
    • null|null
      109-74-0
    • null|null
      108-90-7
    • ~85%
    • 2-Phenylbutanenitrile|CS-W010997
      769-68-6

    References

    • You, Jingsong; Verkade, John G. Angewandte Chemie - International Edition, 2003 , vol. 42, # 41 p. 5051 - 5053
  • Route2
    • null|null
      74-96-4
    • null|null
      140-29-4
    • ~98%
    • 2-Phenylbutanenitrile|CS-W010997
      769-68-6

    References

    • Bristol-Myers Company Patent: US4127720 A1, 1978 ;
  • Route3

    References

    • Gaspar, Boris; Carreira, Erick M. Angewandte Chemie - International Edition, 2007 , vol. 46, # 24 p. 4519 - 4522

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-H412
Precautionary Statements : P261-P264-P270-P271-P273-P280-P302+P352-P304+P340-P330-P362+P364-P501

Quality Control

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   2.70378
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   2

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