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CS-W001157 4
Total: USD 88.00

Methyl 4-bromo-2-(trifluoromethyl)benzoate

  • CAS No. 957207-58-8

  • Cat. No. CS-W022845
  • Purity≥98%
  • MDL No.MFCD12761599

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

Methyl 4-bromo-2-(trifluoromethyl)benzoate|CS-W022845

Structure of 957207-58-8

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General Information

  • CAS No. 957207-58-8
  • Cat. No. CS-W022845
  • Purity ≥98%
  • MDL No. MFCD12761599
  • 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 COC(=O)C1=C(C=C(Br)C=C1)C(F)(F)F

Description

Methyl 4-bromo-2-(trifluoromethyl)benzoate features a trifluoromethyl group that enhances electron deficiency and metabolic stability, while the bromine substituent enables facile cross-coupling reactions. This bench-stable ester integrates readily into complex molecular architectures under standard conditions.

Application

Methyl 4-bromo-2-(trifluoromethyl)benzoate serves as a versatile building block in medicinal chemistry and materials science, enabling palladium-catalyzed cross-coupling reactions due to its stable bromo and ester functionalities. The trifluoromethyl group enhances metabolic stability and lipophilicity, while the methyl ester allows for straightforward derivatization. Its bench-stable nature and compatibility with standard reaction conditions facilitate efficient synthesis of complex aryl scaffolds.

Synthesis

  • Route1
    • null|null
      67-56-1
    • In-stock
      4-Bromo-2-(trifluoromethyl)benzoic acid|CS-W008305
      320-31-0
    • ~91%
    • In-stock
      Methyl 4-bromo-2-(trifluoromethyl)benzoate|CS-W022845
      957207-58-8

    References

    • BOEHRINGER INGELHEIM INTERNATIONAL GMBH Patent: US2012/28952 A1, 2012 ; Location in patent: Page/Page column 18-19 ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H227-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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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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