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CS-W001157 4
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2-Methyl-2-phenylpropanenitrile

  • CAS No. 1195-98-8

  • Cat. No. CS-0067905
  • Purity≥97%
  • MDL No.MFCD00099614

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

2-Methyl-2-phenylpropanenitrile|CS-0067905

Structure of 1195-98-8

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General Information

  • CAS No. 1195-98-8
  • Cat. No. CS-0067905
  • Purity ≥97%
  • MDL No. MFCD00099614
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₁N
  • Molecular Weight 145.20
  • Synonym(s) Dimethylphenylacetonitrile
  • SMILES CC(C)(C#N)C1=CC=CC=C1

Description

2-Methyl-2-phenylpropanenitrile features a sterically hindered nitrile group flanked by a phenyl ring and two methyl substituents, delivering enhanced stability and resistance to hydrolysis. This configuration enables efficient incorporation into synthetic routes requiring robust nitrile functionality under standard conditions.

Application

2-Methyl-2-phenylpropanenitrile serves as a robust building block for tertiary nitriles, enabling efficient access to quaternary carbon centers in synthetic routes. Its benzylic nitrile functionality exhibits high bench stability and tolerates diverse reaction conditions, facilitating nucleophilic additions, reductions, and hydrolysis to carboxamides or acids. The molecule's steric bulk enhances regioselectivity in downstream transformations, making it particularly valuable in the construction of complex heterocyclic scaffolds and pharmaceutical intermediates.

Synthesis

  • Route1
    • null|null
      462-06-6
    • null|null
      78-82-0
    • ~67%
    • In-stock
      2-Methyl-2-phenylpropanenitrile|CS-0067905
      1195-98-8

    References

    • Journal of the American Chemical Society, , vol. 122, # 4 p. 712 - 713
  • Route2
    • null|null
      140-29-4
    • null|null
      74-88-4
    • ~98%
    • In-stock
      2-Methyl-2-phenylpropanenitrile|CS-0067905
      1195-98-8

    References

    • US6358974 B1, ;
  • Route3
    • null|null
      78-82-0
    • null|null
      108-90-7
    • ~84%
    • In-stock
      2-Methyl-2-phenylpropanenitrile|CS-0067905
      1195-98-8

    References

    • Angewandte Chemie - International Edition, , vol. 42, # 41 p. 5051 - 5053

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-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   2.48778
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   1

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