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CS-W001157 4
Total: USD 88.00

2,6-Dimethyl-4-cyanophenol Impurity

  • CAS No. 4198-90-7

  • Cat. No. CS-W020066
  • Purity≥98%
  • MDL No.MFCD00221716

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

2,6-Dimethyl-4-cyanophenol Impurity|CS-W020066

Structure of 4198-90-7

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General Information

  • CAS No. 4198-90-7
  • Cat. No. CS-W020066
  • Purity ≥98%
  • MDL No. MFCD00221716
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₉NO
  • Molecular Weight 147.17
  • Synonym(s) 4-Cyano-2,6-dimethylphenol
  • SMILES CC1=CC(C#N)=CC(C)=C1O

Description

2,6-Dimethyl-4-cyanophenol serves as a well-characterized impurity in the synthesis of certain pharmaceutical intermediates. This phenolic compound features a cyano group at the para position relative to the hydroxyl, flanked by two methyl substituents that confer steric protection and enhanced stability. The molecule exhibits good bench-stability and solubility in common organic solvents, facilitating its use in analytical method development and purity assessment workflows.

Application

2,6-Dimethyl-4-cyanophenol serves as a well-characterized impurity reference standard in the synthesis of pharmaceutical intermediates. Its structure features a phenolic hydroxyl group ortho to a cyano functionality and flanked by two methyl groups, providing enhanced stability and predictable reactivity. The compound facilitates impurity profiling and method development due to its distinct chromatographic behavior and resistance to spontaneous oxidation.

Synthesis

  • Route1

    References

    • Sterling Winthrop Inc. Patent: US5464848 A1, 1995 ; US 5464848 A
  • Route2

    References

    • Aspnes, Gary E.; Chiang, Yuan-Ching P. Patent: US2002/6946 A1, 2002 ; US 20020006946 A1
  • Route3

    References

    • Hou, Shili; Li, Xinyao; Xu, Jiaxi Journal of Organic Chemistry, 2012 , vol. 77, # 23 p. 10856 - 10869

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H300-H319
Precautionary Statements : P264-P264-P270-P270-P280

Quality Control

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Computational Chemistry Data

  • TPSA   44.02
  • LogP   1.88072
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   0

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