Lot numbers can be found on the outside label of a product:
3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
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CAS No. 129931-45-9
- Cat. No. CS-0108802
- Purity≥97%
- MDL No.MFCD01631509
*For research and further manufacturing use only, not for direct human use.
Structure of 129931-45-9
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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
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.
Synthesis
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Route1
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124-38-9 -
In-stock
78068-85-6 - ~79%
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In-stock
129931-45-9
References
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Bachmann, Stephan; Hildbrand, Stefan; Jappy, James; Patel, Dinesh Maganbhai; Pfleger, Christophe; Tidswell, Robert John Ernest; Trussardi, Rene Patent: US2009/306423 A1, 2009 ; Location in patent: Page/Page column 8 ;
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Route2
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77227-81-7 - ~84%
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In-stock
129931-45-9
References
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Occidental Chemical Corporation Patent: US5196593 A1, 1993 ;
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Route3
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In-stock
261763-02-4 - ~97%
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In-stock
129931-45-9
References
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Bachmann, Stephan; Hildbrand, Stefan; Jappy, James; Patel, Dinesh Maganbhai; Pfleger, Christophe; Tidswell, Robert John Ernest; Trussardi, Rene Patent: US2009/306423 A1, 2009 ; Location in patent: Page/Page column 7-8 ;
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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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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Quality Control
Computational Chemistry Data
- TPSA 37.3
- LogP 3.1961
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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