Bis(neopentyl glycolato)diboron
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Bis(neopentyl glycolato)diboron
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CAS No:
201733-56-4
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Formula:
C10H20B2O4
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Chemical Name:
Bis(neopentyl glycolato)diboron
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Synonyms:
2,2′-Bi-1,3,2-dioxaborinane,5,5,5′,5′-tetramethyl-;5,5,5′,5′-Tetramethyl-2,2′-bi-1,3,2-dioxaborinane;Bis(neopentanediolato)diboron;Bis(neopentyl glycolato)diboron;5,5,5′,5′-tetramethyl-2,2′-bis(1,3,2-dioxaborinane);2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;B2(Nep)2
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CAS No:
Characteristics
36.9
Clear colorless Liquid
1.0±0.1 g/cm3
180.5-184.5 °C(lit.)
214.3°C at 760 mmHg
83.4±18.2 °C
1.427
0-6°C
Safety Information
IRRITANT
3
36/37/38
26-37/39-24/25
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (11.11%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 12 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Bis(neopentyl glycolato)diboron Use and Manufacturing
Tetrakis (dimethylamino) diboron (9.89 g, 52.65 mmol) was added to a solution of 2, 2- dimethyl-1, 3-propanediol [neopentylglycol] (10.42 g, 100 mmol) in toluene (40 mL) at room temperature within two minutes. The mixture was heated to 105 C and an evolution of dimethylamine started to occur at 85 C. The mixture was heated for 60 minutes at 105 C then the toluene was removed to give a white solid: 11.39 g, 95.8percent. Recrystallisation from toluene gave bis (neopentylglycolato) boron (MF: CLOH20B204 ; FW: 225.89) 6.48 g, 54.5percent. mp 182.5-184. 5 C. 8 (CDCL3, 200 MHz) 0.94 (s, 12H); 3.58 (s, 6H) ppm. 13C 8 (CDCL3, 50 MHz) 22.3 (4x CH3) ; 31.9 (2x C), 71.7 (4x CH2) ppm. The mother liquor was kept for further recrystallization.Preparation of neopentyl glycol diboride: 4L BH3-THF (1 M) and 2.0 L of dichloromethane were added to the 20 L autoclave under a nitrogen atmosphere. After stirring well, the temperature was controlled to -10 ° C to 0 ° C, and 472 G of neopentyl glycol (4.0 mol) was dissolved in 0.5 L of a dichloromethane solution. Attention should be paid to control the bubble escape in the reactor during the dropping process. After the completion of the dropwise addition, the reaction was stirred for 3 to 5 hours. When the GC reaction was not changed, the methylene chloride was removed by distillation at atmospheric pressure. After adding 2 g of 2, 6-di-tert-butyl-4-methylphenol, the reaction temperature was increased Pressure distillation to obtain 369 g of neopentylglycol borane as a colorless oily liquid, GC: 98.0percent, yield 81percent.(R = i-Pr), 70 g of cyclohexene and 550 mL of n-heptane were mixed and heated to the temperature of the system to maintain weak refluxing. 114 g of new catalyst was started to be added dropwise. Pentanediol borane (lmol), drop finished, continue to reflux stirring reaction 8 hours. After the reaction was complete, the reaction mixture was cooled down, filtered through Celite, evaporated to dryness, and 140 mL of n-heptane solvent was added to the mixture. The mixture was stirred at -10 ° C to -5 ° C for 1 to 2 hours and filtered to obtain 61.0 g of white crystalline bis Diol ester, GC: 99.4percent, yield 54percent.
Makes borate adducts used for Suzuki coupling.
Computed Properties
Molecular Weight:225.9
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:226.1547694
Monoisotopic Mass:226.1547694
Topological Polar Surface Area:36.9
Heavy Atom Count:16
Complexity:211
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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