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683242-93-5

683242-93-5 Structure

683242-93-5 Structure
IdentificationBack Directory
[Name]

4-TRIFLUOROMETHYLCYCLOHEX-1-ENYL-1-BORONIC ACID PINACOL ESTER
[CAS]

683242-93-5
[Synonyms]

-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)
4-(TrifluoroMethyl)cyclohex-1-enylboronic acid pinacol ester
4-TRIFLUOROMETHYLCYCLOHEX-1-ENYL-1-BORONIC ACID PINACOL ESTER
4-(Trifluoromethyl)-1-cyclohexen-1-boronic acid pinacol ester
4-Trifluoromethyl-1-cyclohexen-1-ylboronic acid pinacol ester
4-(Trifluoromethyl)-1-cyclohexene-1-boronic Acid Pinacol Ester
4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)cyclohex-1-en-1-yl]-1,3,2-dioxaborolane
4,4,5,5-TetraMethyl-2-[4-(trifluoroMethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
1,3,2-Dioxaborolane, 4,4,5,5-tetraMethyl-2-[4-(trifluoroMethyl)-1-cyclohexen-1-yl]-
[Molecular Formula]

C13H20BF3O2
[MDL Number]

MFCD11617922
[MOL File]

683242-93-5.mol
[Molecular Weight]

276.1
Chemical PropertiesBack Directory
[Boiling point ]

243℃
[density ]

1.10
[Fp ]

101℃
[storage temp. ]

Sealed in dry,Store in freezer, under -20°C
[form ]

solid
[color ]

White to off-white
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P280-P302+P352-P362+P364
[HS Code ]

2931900090
Spectrum DetailBack Directory
[Spectrum Detail]

4-TRIFLUOROMETHYLCYCLOHEX-1-ENYL-1-BORONIC ACID PINACOL ESTER(683242-93-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methanesulfonic acid, 1,1,1-trifluoro-, 4-(trifluoromethyl)-1-cyclohexen-1-yl ester

865869-25-6

Bis(pinacolato)diboron

73183-34-3

4-TRIFLUOROMETHYLCYCLOHEX-1-ENYL-1-BORONIC ACID PINACOL ESTER

683242-93-5

Using 4-(trifluoromethyl)cyclohex-1-allyl trifluoromethanesulfonate (2.24 g, 7.50 mmol, 1.00 eq.) and pinacol bis(boronic acid) ester (2.86 g, 11.26 mmol, 1.50 eq.) as raw materials, under nitrogen protection, Pd(dppf)Cl2 (160 mg, 0.22 mmol, 0.03 eq.), dppf ( 125 mg, 0.23 mmol, 0.03 equiv) and KOAc (2.2 g, 22.42 mmol, 2.99 equiv) were dissolved in dioxane (50 mL). The reaction mixture was stirred at 80 °C for 12 hours. After completion of the reaction, the mixture was concentrated in vacuum. The residue was purified by silica gel column chromatography using ethyl acetate/petroleum ether (1/20) as eluent to afford 4-(trifluoromethyl)-1-cyclohexene-1-boronic acid pinacol ester (1 g, 48% yield) as a white solid.LCMS [M + H]+ 277. 1H NMR (300 MHz, CDCl3) δ 6.53 (s, 1H), 2.37- 1.98 (m, 7H), 1.26 (s, 12H).

[References]

[1] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3719 - 3742
[2] Journal of Medicinal Chemistry, 2007, vol. 50, # 15, p. 3528 - 3539
[3] Patent: WO2016/128529, 2016, A1. Location in patent: Paragraph 0828; 0831; 0832
[4] Patent: US2005/182067, 2005, A1. Location in patent: Page/Page column 28-29
[5] Patent: WO2014/49047, 2014, A1. Location in patent: Page/Page column 114; 115; 116
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