3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

Name: 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
Brand: ChemScene
Availability: InStock
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CAS No. 129931-45-9
Cat. No. CS-0108802
Purity≥97%
MDL No.MFCD01631509

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid|CS-0108802

Structure of 129931-45-9

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Description

This trifluoromethyl-substituted benzoic acid features a chlorine and fluorine at adjacent positions, creating a strongly electron-deficient aromatic core. The para-trifluoromethyl group enhances lipophilicity and metabolic stability, while the carboxylic acid serves as a direct handle for amide coupling or esterification in medicinal chemistry applications.

Application

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of bioactive heterocycles and pharmaceutical intermediates. Its orthogonal functionalization profile—combining halogen (Cl, F) and trifluoromethyl groups—facilitates palladium-catalyzed cross-couplings and direct arylation reactions. The carboxylic acid moiety allows for facile derivatization into amides, esters, or acid chlorides, enhancing structural diversity in lead optimization campaigns. Bench-stable and compatible with standard purification protocols, it supports scalable synthesis workflows.

General Information

CAS No. 129931-45-9
Cat. No. CS-0108802
Purity ≥97%
MDL No. MFCD01631509
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₃ClF₄O₂
Molecular Weight 242.55
Synonym(s) 3-chloro-2-fluoro-5-(trifluoromethyl)benzoate
SMILES O=C(O)C1=CC(C(F)(F)F)=CC(Cl)=C1F

Computational Chemistry Data

TPSA 37.3
LogP 3.1961
H_Acceptors 1
H_Donors 1
Rotatable_Bonds 1

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

CAS No. 129931-45-9

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