Lot numbers can be found on the outside label of a product:
2-Bromo-4-(trifluoromethyl)benzoic acid
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CAS No. 328-89-2
- Cat. No. CS-W008307
- Purity≥97%
- MDL No.MFCD07368837
*For research and further manufacturing use only, not for direct human use.
Structure of 328-89-2
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General Information
- CAS No. 328-89-2
- Cat. No. CS-W008307
- Purity ≥97%
- MDL No. MFCD07368837
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₄BrF₃O₂
- Molecular Weight 269.02
- Synonym(s) Benzoic acid,2-broMo-4-(trifluoroMethyl)-
- SMILES C1=CC(=CC(=C1C(=O)O)Br)C(F)(F)F
Description
2-Bromo-4-(trifluoromethyl)benzoic acid features a strategically positioned trifluoromethyl group enhancing electron-withdrawal and metabolic stability, while the bromine substituent enables facile palladium-catalyzed cross-coupling. This combination facilitates rapid diversification in medicinal chemistry campaigns, particularly for developing bioactive heterocycles and pharmaceutical intermediates under standard conditions.
Application
2-Bromo-4-(trifluoromethyl)benzoic acid serves as a versatile building block in medicinal chemistry and materials science, enabling palladium-catalyzed cross-coupling reactions due to its well-established halogen reactivity. The trifluoromethyl group enhances metabolic stability and lipophilicity, while the carboxylic acid functionality allows for direct derivatization or salt formation. Bench-stable and readily purified by recrystallization, it functions effectively in standard synthetic workflows for heterocyclic and API scaffold construction.
Synthesis
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Route1
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In-stock
402-13-1 - ~81%
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In-stock
328-89-2
References
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Rhone-Poulenc Agrochimie Patent: US5514719 A1, 1996 ;
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Route2
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In-stock
401-78-5 -
124-38-9 - ~82%
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In-stock
328-89-2
References
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Mongin; Desponds; Schlosser Tetrahedron Letters, 1996 , vol. 37, # 16 p. 2767 - 2770
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Route3
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76710-78-6
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In-stock
66417-30-9 - ~%
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In-stock
328-89-2
References
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US2003/195201 A1, ; US 20030195201 A1
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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 3.1661
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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