1-(1,1-Dimethylethyl) 3-boronobenzoate
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1-(1,1-Dimethylethyl) 3-boronobenzoate
structure -
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CAS No:
220210-56-0
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Formula:
C11H15BO4
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Chemical Name:
1-(1,1-Dimethylethyl) 3-boronobenzoate
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Synonyms:
Benzoic acid,3-borono-,1-(1,1-dimethylethyl) ester;1-(1,1-Dimethylethyl) 3-boronobenzoate;3-tert-Butoxycarbonylphenylboronic acid;(3-[[(1,1-Dimethylethyl)oxy]carbonyl]phenyl)boronic acid;3-(tert-Butoxycarbonyl)benzeneboronic acid;(3-(tert-Butoxycarbonyl)phenyl)boronic acid;[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
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CAS No:
Characteristics
66.8
0.32170
white to light yellow crystal powder
1.2±0.1 g/cm3
96-102ºC
375°C at 760 mmHg
180.6±28.4 °C
1.517
Keep Cold
2.74E-06mmHg at 25°C
Safety Information
R36/37/38
26-36/37/39
Xi: Irritant;
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-(1,1-Dimethylethyl) 3-boronobenzoate Use and Manufacturing
General procedure: The arylboronic acid (100 mg) was given into a resealable glass vial and was heated up to 110 C at high vacuum overnight. The obtained boroxine was added to the upcoming Suzuki-Miyaura cross-coupling reactions without further purification and characterization.General procedure: Under argon atmosphere xanthone 12 (1.0 eq.) was dissolved in a heat-dried flask in dry dichloromethane. Trifluoromethanesulfonic anhydride (1.0 equiv, 1 M in DCM) was added to the solution under vigorous stirring. Immediately an intense color change from yellow to dark blue was observed. After 20 minutes of stirring at room temperature dichloromethane was removed under reduced pressure. The boron source (1.1 equiv), the Pd catalyst (0.1 equiv), and sodium carbonate (3.0 equiv) were added to the blue residue. The solids were suspended in anhydrous acetonitrile. The dark blue solution was warmed up to 70 C and was stirred overnight. After the reaction time the solution was allowed to cool to room temperature. The solvent was completely removed under reduced pressure and was dissolved in dichloromethane. The blue solution was filtrated over a short pad of Celite. Deionized water was added to the filtrate and the solution was transferred into a separation funnel. The organic phase was separated. The aqueous phase was extracted three times with DCM. The combined organic phases were washed with brine and dried over sodium sulfate. After filtration the solvent was removed under vacuum. The crude product was purified by flash column chromatography to afford the Si-rhodamines as intense blue solids.
Computed Properties
Molecular Weight:222.05
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:222.1063391
Monoisotopic Mass:222.1063391
Topological Polar Surface Area:66.8
Heavy Atom Count:16
Complexity:247
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1-(1,1-Dimethylethyl) 3-boronobenzoate
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