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

Name: 1-(4-Fluorophenyl)butane-1,3-dione
Brand: ChemScene
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CAS No. 29681-98-9
Cat. No. CS-0060858
Purity≥97%
MDL No.None

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Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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1-(4-Fluorophenyl)butane-1,3-dione|CS-0060858

Structure of 29681-98-9

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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.

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

Computational Chemistry Data

TPSA 34.14
LogP 1.9875
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 3

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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Other Classifications

Building Blocks Functional Group Ketone

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Catalysts and Ligands Ligands Other Oxygen Ligands Diketone Series Ligands

Catalysis Diketone Ligands

Key Words

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

CAS No. 29681-98-9

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