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CS-W001157 4
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Methyl 3-bromo-5-(trifluoromethyl)benzoate

  • CAS No. 187331-46-0

  • Cat. No. CS-0041179
  • Purity≥96%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

Methyl 3-bromo-5-(trifluoromethyl)benzoate|CS-0041179

Structure of 187331-46-0

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General Information

  • CAS No. 187331-46-0
  • Cat. No. CS-0041179
  • Purity ≥96%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆BrF₃O₂
  • Molecular Weight 283.04
  • Synonym(s) None
  • SMILES O=C(OC)C1=CC(C(F)(F)F)=CC(Br)=C1

Description

Methyl 3-bromo-5-(trifluoromethyl)benzoate features a bromine atom at the meta position relative to the ester, flanked by a strongly electron-withdrawing trifluoromethyl group. This combination imparts high reactivity in palladium-catalyzed cross-coupling reactions and enhances stability under standard handling conditions.

Application

Methyl 3-bromo-5-(trifluoromethyl)benzoate serves as a versatile building block in medicinal chemistry and materials science, enabling palladium-catalyzed cross-coupling reactions due to its ortho-bromo and para-trifluoromethyl substituents. The ester functionality offers synthetic flexibility for downstream transformations, while the trifluoromethyl group imparts enhanced metabolic stability and lipophilicity. Bench-stable and compatible with standard purification methods, it facilitates efficient synthesis of complex heterocycles and functionalized aryl scaffolds.

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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Computational Chemistry Data

  • TPSA   26.3
  • LogP   3.2545
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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