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1256359-15-5

1256359-15-5 Structure

1256359-15-5 Structure
IdentificationBack Directory
[Name]

1-tert-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
[CAS]

1256359-15-5
[Synonyms]

1-t-Butylpyrazole-4-boronic acid, pinacol ester
1-tert-Butylpyrazole-4-boronic acid, pinacol ester
1-tert-Butylpyrazole-4-boronic acid, pinacol ester 97%
(1-(TERT-BUTYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER
1-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
1-tert-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1H-Pyrazole, 1-(1,1-dimethylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1-tert-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-tert-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
[Molecular Formula]

C13H23BN2O2
[MDL Number]

MFCD16660302
[MOL File]

1256359-15-5.mol
[Molecular Weight]

250.14
Chemical PropertiesBack Directory
[Boiling point ]

341.1±15.0 °C(Predicted)
[density ]

1.00±0.1 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,Store in freezer, under -20°C
[pka]

2.15±0.10(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C13H23BN2O2/c1-11(2,3)16-9-10(8-15-16)14-17-12(4,5)13(6,7)18-14/h8-9H,1-7H3
[InChIKey]

MXAMURVMMKANFD-UHFFFAOYSA-N
[SMILES]

N1(C(C)(C)C)C=C(B2OC(C)(C)C(C)(C)O2)C=N1
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Exclamation Mark (GHS07)Environment (GHS09)
GHS05,GHS07,GHS09
[Signal word ]

Danger
[Hazard statements ]

H302+H312-H315-H318-H411
[Precautionary statements ]

P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501
[HS Code ]

2933199090
Spectrum DetailBack Directory
[Spectrum Detail]

1-tert-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole(1256359-15-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

4-bromo-1-tert-butyl-1H-pyrazole

70951-85-8

2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

61676-62-8

1-tert-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1256359-15-5

4-Bromo-1-tert-butyl-1H-pyrazole (1.15 kg, 5.66 mol) and THF (9.2 L) were added to a 20 L four-necked flask and the mixture was cooled to -78°C to -85°C. At this temperature, n-butyllithium (nBuLi, 6.23 mol) was added dropwise. After addition, the reaction solution was continued to be stirred at the same temperature for 1 h. Subsequently, isopropyl pinacol borate (1.47 kg, 7.92 mol) was added dropwise. The reaction solution was stirred for about 3 hours until the reaction was complete (<1.0% feedstock residue by GC). The reaction was quenched by the addition of water (2.3 L) and the pH was subsequently adjusted to 8-9 with 1 M HCl (3.45 kg).The aqueous phase was extracted with tert-butyl methyl ether (TBME, 3.45 L x 2) and the combined organic phases were washed sequentially with 5% NaCl aqueous solution (3.45 L x 2) and water (3.45 L). The organic phase was evaporated to give the crude product. The crude product was purified by recrystallization from heptane to give a pure product in the form of a white solid (99.7% GC purity) with a total yield of 63.5%. Note: Two identical reactions on a 20 L scale were carried out, combined and recrystallized in heptane.

[References]

[1] Patent: WO2011/134971, 2011, A1. Location in patent: Page/Page column 16; 17; 73
[2] Patent: US2013/40984, 2013, A1. Location in patent: Paragraph 0484-0485
[3] Patent: WO2015/140054, 2015, A1. Location in patent: Page/Page column 48
[4] Patent: WO2017/42100, 2017, A1. Location in patent: Page/Page column 45; 46
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