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CS-W001157 4
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1-(4-Fluorophenyl)butane-1,3-dione

  • CAS No. 29681-98-9

  • Cat. No. CS-0060858
  • Molecule weight180.18
  • Purity≥97%
  • MDL No.None

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

1-(4-Fluorophenyl)butane-1,3-dione|CS-0060858

Structure of 29681-98-9

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General Information

  • CAS No. 29681-98-9
  • Cat. No. CS-0060858
  • Purity ≥97%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₉FO₂
  • Molecular Weight 180.18
  • Synonym(s) 1-(4-CHLORO-PHENYL)-BUTANE-1,3-DIONE
  • SMILES CC(=O)CC(=O)C1=CC=C(C=C1)F

Description

1-(4-Fluorophenyl)butane-1,3-dione features a fluorinated aromatic ring conjugated to a versatile 1,3-dicarbonyl system. This electron-deficient scaffold enables efficient enolization and participates readily in aldol condensations, Michael additions, and heterocycle formations under mild conditions. The fluorine substituent enhances metabolic stability and modulates electronic properties, making this compound valuable for synthetic intermediates in medicinal chemistry and materials science.

Application

1-(4-Fluorophenyl)butane-1,3-dione serves as a versatile synthon in heterocyclic synthesis, particularly for constructing substituted pyrazoles and isoxazoles via [3+2] cycloaddition reactions. The molecule's α,β-unsaturated 1,3-dicarbonyl framework enables efficient enolization and nucleophilic addition, facilitating access to medicinally relevant scaffolds. Its bench-stable nature and compatibility with standard reaction conditions make it well-suited for iterative synthesis workflows in medicinal chemistry and process development.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   34.14
  • LogP   1.9875
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   3

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