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

  • CAS No. 873846-89-0

  • Cat. No. CS-0128017
  • Purity≥98%
  • MDL No.None

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

Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate|CS-0128017

Structure of 873846-89-0

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General Information

  • CAS No. 873846-89-0
  • Cat. No. CS-0128017
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₅H₁₈BF₃O₄
  • Molecular Weight 330.11
  • Synonym(s) methyl 5-trifluoromethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzoate
  • SMILES O=C(OC)C1=CC(C(F)(F)F)=CC=C1B2OC(C)(C)C(C)(C)O2

Synthesis

  • Route1
    • 2-Chloro-5-(trifluoromethyl)phenyl acetate|CS-0318242
      26107-79-9
    • In-stock
      Bis(pinacolato)diborane|CS-D1216
      73183-34-3
    • ~11%
    • In-stock
      Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate|CS-0128017
      873846-89-0

    References

    • NOVARTIS AG; NOVARTIS PHARMA GMBH Patent: WO2006/136442 A1, 2006 ; Location in patent: Page/Page column 90-91 ; WO 2006/136442 A1
  • Route2

    References

    • Ishiyama, Tatsuo; Isou, Hironori; Kikuchi, Takao; Miyaura, Norio Chemical Communications, 2010 , vol. 46, # 1 p. 159 - 161

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-P330-P362+P364-P405-P501

Quality Control

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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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