ChemicalBook--->CAS DataBase List--->219580-32-2

219580-32-2

219580-32-2 Structure

219580-32-2 Structure
IdentificationBack Directory
[Name]

tert-Butyl 1H-pyrazole-1-carboxylate
[CAS]

219580-32-2
[Synonyms]

1-Boc-pyrazoL
N-Boc-pyrazole
1-Boc-pyrazole
1-Boc 1H-pyrazole
1H-pyrazol-1-yl pivalate
1H-Pyrazole, N-BOC protected
1H-Pyrazole, N1-BOC protected
1-(tert-Butoxycarbonyl)pyrazole
tert-butyl pyrazole-1-carboxylate
Tert-butyl 1H-pyrazol-1-carboxylate
tert-Butyl 1H-pyrazole-1-carboxylate
1-pyrazolecarboxylic acid tert-butyl ester
1-(tert-Butoxycarbonyl)pyrazole, tert-Butyl 1H-pyrazole-1-carboxylate
[Molecular Formula]

C8H12N2O2
[MDL Number]

MFCD00800729
[MOL File]

219580-32-2.mol
[Molecular Weight]

168.19
Chemical PropertiesBack Directory
[Boiling point ]

161 °C/760 mmHg
[density ]

1.036 g/mL at 25 °C
[refractive index ]

n20/D 1.472
[storage temp. ]

2-8°C
[form ]

liquid
[pka]

-1.08±0.12(Predicted)
[color ]

colourless
[InChI]

1S/C8H12N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h4-6H,1-3H3
[InChIKey]

BSJFXAFLSWDUPK-UHFFFAOYSA-N
[SMILES]

CC(C)(C)OC(=O)n1cccn1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

22
[Safety Statements ]

36-37
[RIDADR ]

NA 1993 / PGIII
[WGK Germany ]

3
[HS Code ]

29331990
[Storage Class]

12 - Non Combustible Liquids
[Hazard Classifications]

Acute Tox. 4 Oral
Spectrum DetailBack Directory
[Spectrum Detail]

tert-Butyl 1H-pyrazole-1-carboxylate(219580-32-2)1HNMR
Hazard InformationBack Directory
[Synthesis]

Pyrazole

288-13-1

Di-tert-butyl dicarbonate

24424-99-5

tert-Butyl 1H-pyrazole-1-carboxylate

219580-32-2

GENERAL STEPS: Pyrazole (1 eq.) and triethylamine (1.5 eq.) were dissolved in dichloromethane (for 0.05 mol pyrazole, 50 mL of dichloromethane was used), followed by the addition of di-tert-butyl dicarbonate (1.2 eq.). The reaction mixture was stirred overnight at room temperature. Upon completion of the reaction, the organic phase was washed with saturated NaHCO3 solution (25 mL, against 50 mL of dichloromethane), and then once more with deionized water (25 mL). The organic layer was dried with anhydrous Na2SO4 and subsequently concentrated under reduced pressure to give tert-butyl 1H-pyrazole-1-carboxylate.

[References]

[1] Tetrahedron Letters, 2006, vol. 47, # 43, p. 7551 - 7556
[2] Chemistry - A European Journal, 2016, vol. 22, # 28, p. 9687 - 9692
[3] Arkivoc, 2014, vol. 2014, # 6, p. 54 - 71
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