4,4,4-Trifluoro-1-(o-tolyl)butane-1,3-dione

CAS No. 163266-02-2
Cat. No. CS-0152976
Molecule weight230.18
Purity≥97%
MDL No.MFCD03420671

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FedEx Limited Quantities Ground	$0.00
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4,4,4-Trifluoro-1-(o-tolyl)butane-1,3-dione|CS-0152976

Structure of 163266-02-2

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General Information

CAS No. 163266-02-2
Cat. No. CS-0152976
Purity ≥97%
MDL No. MFCD03420671
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₉F₃O₂
Molecular Weight 230.18
Synonym(s) 4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione
SMILES CC1=CC=CC=C1C(=O)CC(=O)C(F)(F)F

Description

4,4,4-Trifluoro-1-(o-tolyl)butane-1,3-dione features a trifluoromethylated β-diketone scaffold with an ortho-tolyl substituent, delivering enhanced electron-withdrawing character and steric bulk. This configuration supports stable enolization and facilitates use in transition-metal-catalyzed C–C bond formations. The molecule exhibits improved solubility in organic media and tolerance to moisture during handling.

Application

4,4,4-Trifluoro-1-(o-tolyl)butane-1,3-dione serves as a versatile building block in synthetic organic chemistry, enabling efficient construction of fluorinated heterocycles and functionalized aromatic systems. Its α-dicarbonyl framework facilitates enolization and metal-catalyzed coupling reactions, while the trifluoromethyl group enhances metabolic stability and lipophilicity—key attributes in medicinal chemistry. The o-tolyl substituent provides steric and electronic modulation, improving reaction selectivity. This compound exhibits bench stability, ease of purification, and compatibility with standard synthetic workflows, making it valuable for the development of complex molecular architectures.

Synthesis

Route1
- In-stock
  
  577-16-2
- ~62%
- In-stock
  
  163266-02-2
References
- J.B. Chemicals and Pharmaceuticals Limited Patent: US2001/47023 A1, 2001 ;
Route2
- 383-63-1
- In-stock
  
  577-16-2
- ~%
- In-stock
  
  163266-02-2
References
- Sloop, Joseph C.; Bumgardner, Carl L.; Washington, Gary; Loehle, W. David; Sankar, Sabapathy S.; Lewis, Adam B. Journal of Fluorine Chemistry, 2006 , vol. 127, # 6 p. 780 - 786

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-H320-H335
Precautionary Statements : P261-P280-P302+P352

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Computational Chemistry Data

TPSA 34.14
LogP 2.69922
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Functional Group Ketone

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4,4,4-Trifluoro-1-(o-tolyl)butane-1,3-dione

CAS No. 163266-02-2

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