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CS-W001157 4
Total: USD 88.00

4-Cyano-3-fluorophenyl 4-butylbenzoate

  • CAS No. 86776-52-5

  • Cat. No. CS-W012148
  • Purity≥98%
  • MDL No.MFCD11053362

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

4-Cyano-3-fluorophenyl 4-butylbenzoate|CS-W012148

Structure of 86776-52-5

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General Information

  • CAS No. 86776-52-5
  • Cat. No. CS-W012148
  • Purity ≥98%
  • MDL No. MFCD11053362
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₈H₁₆FNO₂
  • Molecular Weight 297.33
  • Synonym(s) 4-Butylbenzoic Acid 4-Cyano-3-fluorophenyl Ester
  • SMILES O=C(OC1=CC=C(C#N)C(F)=C1)C2=CC=C(CCCC)C=C2

Description

4-Cyano-3-fluorophenyl 4-butylbenzoate features a fluorinated aromatic ring paired with a nitrile group, enabling enhanced electron-withdrawing character and improved metabolic stability. The extended butyl chain imparts favorable solubility in organic media and reduces crystallinity, streamlining handling in synthetic workflows. This structure integrates seamlessly into complex molecular architectures requiring balanced lipophilicity and reactivity.

Application

4-Cyano-3-fluorophenyl 4-butylbenzoate serves as a versatile building block in medicinal chemistry, enabling the synthesis of biologically active heterocycles and functionalized aryl scaffolds. Its dual electron-withdrawing groups (cyano and fluorine) enhance reactivity in nucleophilic aromatic substitution, while the ester functionality supports downstream transformations. The butyl chain provides favorable solubility and metabolic stability, making it suitable for lead optimization campaigns.

Safety Information

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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

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Computational Chemistry Data

  • TPSA   50.09
  • LogP   4.25918
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   5

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