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Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate

  • CAS No. 1045795-70-7

  • Cat. No. CS-0040997
  • Purity≥97%
  • MDL No.MFCD19105387

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

Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate|CS-0040997

Structure of 1045795-70-7

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General Information

  • CAS No. 1045795-70-7
  • Cat. No. CS-0040997
  • Purity ≥97%
  • MDL No. MFCD19105387
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₅H₁₈BF₃O₄
  • Molecular Weight 330.11
  • Synonym(s) Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluormethyl)benzoat
  • SMILES O=C(OC)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1C(F)(F)F

Description

Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate features a boronate ester group flanked by electron-withdrawing trifluoromethyl and ester functionalities, enabling efficient Suzuki-Miyaura coupling under standard conditions. This bench-stable reagent integrates readily into complex molecular architectures, delivering high functional group tolerance and predictable reaction outcomes in medicinal chemistry and materials synthesis workflows.

Application

Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate serves as a robust boronate building block for Suzuki-Miyaura cross-coupling reactions. The tetramethylborolane moiety provides excellent stability and shelf life, while the trifluoromethyl and ester functionalities offer orthogonal reactivity and compatibility with diverse synthetic transformations. This reagent enables efficient construction of biaryl and heterocyclic scaffolds in medicinal chemistry and materials science applications.

Safety Information

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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   44.76
  • LogP   2.7912
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   2

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