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CS-W001157 4
Total: USD 88.00

4-(Trans-4-propylcyclohexyl)benzonitrile

  • CAS No. 61203-99-4

  • Cat. No. CS-W010413
  • Purity≥98%
  • MDL No.MFCD04038799

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

4-(Trans-4-propylcyclohexyl)benzonitrile|CS-W010413

Structure of 61203-99-4

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General Information

  • CAS No. 61203-99-4
  • Cat. No. CS-W010413
  • Purity ≥98%
  • MDL No. MFCD04038799
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₆H₂₁N
  • Molecular Weight 227.35
  • Synonym(s) trans-4-(4-Propylcyclohexyl)benzonitrile
  • SMILES N#CC1=CC=C([C@H]2CC[C@H](CCC)CC2)C=C1

Description

4-(Trans-4-propylcyclohexyl)benzonitrile features a rigid trans-cyclohexyl spacer linking an aromatic nitrile group, offering enhanced conformational stability. This structural motif enables precise molecular positioning in liquid crystal formulations, where its rod-like geometry supports high birefringence and favorable phase behavior under standard conditions.

Application

4-(Trans-4-propylcyclohexyl)benzonitrile serves as a versatile building block in medicinal chemistry, enabling the construction of rigid, lipophilic scaffolds through standard coupling reactions. The trans-cyclohexyl moiety provides conformational stability and enhanced metabolic resistance, while the nitrile group offers high functional group tolerance and utility in downstream transformations such as amide formation or reduction. Its bench-stable nature and ease of purification make it well-suited for scale-up and routine synthesis workflows.

Synthesis

  • Route1
    • null|null
      71-43-2
    • ~%
    • In-stock
      4-(Trans-4-propylcyclohexyl)benzonitrile|CS-W010413
      61203-99-4

    References

    • Journal of Organic Chemistry USSR (English Translation), , vol. 19, p. 1479 - 1483 Zhurnal Organicheskoi Khimii, , vol. 19, # 8 p. 1669 - 1674
  • Route2
    • null|null
      73163-49-2
    • ~54%
    • In-stock
      4-(Trans-4-propylcyclohexyl)benzonitrile|CS-W010413
      61203-99-4

    References

    • Bezborodov, V. S.; Bubel', O. N.; Konovalov, V. A.; Ptashnikov, Yu. L. Journal of Organic Chemistry USSR (English Translation), 1983 , vol. 19, p. 1479 - 1483 Zhurnal Organicheskoi Khimii, 1983 , vol. 19, # 8 p. 1669 - 1674
  • Route3
    • null|null
      1655-03-4
    • ~%
    • In-stock
      4-(Trans-4-propylcyclohexyl)benzonitrile|CS-W010413
      61203-99-4

    References

    • Journal of Organic Chemistry USSR (English Translation), , vol. 19, p. 1479 - 1483 Zhurnal Organicheskoi Khimii, , vol. 19, # 8 p. 1669 - 1674

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   4.63218
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   3

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