Methyl 4-fluoro-2-(trifluoromethyl)benzoate

Name: Methyl 4-fluoro-2-(trifluoromethyl)benzoate
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CAS No. 220141-23-1
Cat. No. CS-0046879
Purity≥98%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Methyl 4-fluoro-2-(trifluoromethyl)benzoate|CS-0046879

Structure of 220141-23-1

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General Information

CAS No. 220141-23-1
Cat. No. CS-0046879
Purity ≥98%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆F₄O₂
Molecular Weight 222.14
Synonym(s) Methyl 4-fluoro-2-(trifluoromethyl)-benzenecarboxylate
SMILES O=C(C1=CC=C(C=C1C(F)(F)F)F)OC

Description

Methyl 4-fluoro-2-(trifluoromethyl)benzoate features a fluorinated aromatic core with orthogonal electron-withdrawing groups, enabling enhanced electrophilicity at the carbonyl center. This sterically accessible ester integrates readily into cross-coupling and nucleophilic substitution workflows, offering high functional group tolerance under standard conditions.

Application

Methyl 4-fluoro-2-(trifluoromethyl)benzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to fluorinated aromatic scaffolds. Its orthogonal reactivity profile—combining electrophilic fluorine and strongly electron-withdrawing trifluoromethyl groups—facilitates palladium-catalyzed cross-coupling, nucleophilic substitution, and directed ortho-metalation. The methyl ester provides a stable, bench-ready handle for downstream functionalization, with excellent purity and reproducibility in scale-up processes.

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 26.3
LogP 2.6311
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 4-fluoro-2-(trifluoromethyl)benzoate

CAS No. 220141-23-1

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