1-(Difluoromethoxy)-4-ethynylbenzene

Name: 1-(Difluoromethoxy)-4-ethynylbenzene
Brand: ChemScene
Availability: InStock
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CAS No. 519059-04-2
Cat. No. CS-0107245
Purity≥98%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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1-(Difluoromethoxy)-4-ethynylbenzene|CS-0107245

Structure of 519059-04-2

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General Information

CAS No. 519059-04-2
Cat. No. CS-0107245
Purity ≥98%
MDL No. None
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆F₂O
Molecular Weight 168.14
Synonym(s) None
SMILES C#CC1=CC=C(OC(F)F)C=C1

Description

1-(Difluoromethoxy)-4-ethynylbenzene features a terminal alkyne group paired with a difluoromethoxy substituent, enabling efficient copper-catalyzed coupling reactions. The electron-withdrawing fluorine atoms enhance the alkyne's reactivity while maintaining stability under standard conditions. This aryl ethynyl motif integrates readily into complex molecular architectures for pharmaceutical and materials applications.

Application

1-(Difluoromethoxy)-4-ethynylbenzene serves as a versatile building block for copper-catalyzed azide-alkyne cycloaddition (CuAAC) reactions, enabling efficient access to triazole-linked scaffolds. The terminal alkyne functionality exhibits high reactivity under standard click conditions, while the difluoromethoxy group provides enhanced metabolic stability and favorable lipophilicity. This compound demonstrates excellent bench stability, compatibility with common functional groups, and straightforward purification via flash chromatography, making it well-suited for medicinal chemistry and materials synthesis workflows.

Synthesis

Route1
- 918487-36-2
- ~94%
- In-stock
  
  519059-04-2
References
- Wyeth Patent: US2007/4786 A1, 2007 ; Location in patent: Page/Page column 33 ; US 20070004786 A1

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 9.23
LogP 2.2693
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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1-(Difluoromethoxy)-4-ethynylbenzene

CAS No. 519059-04-2

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