ChemicalBook--->CAS DataBase List--->15802-80-9

15802-80-9

15802-80-9 Structure

15802-80-9 Structure
IdentificationBack Directory
[Name]

3-(TERT-BUTYL)-1H-PYRAZOLE
[CAS]

15802-80-9
[Synonyms]

3-(tert-Butyl)
3(5)-T-Butylpyrazole
3-(tert-Butyl)pyrazole
5-tert-butyl-1H-pyrazole
3-(TERT-BUTYL)-1H-PYRAZOLE
5(3)-tert-butyl-1H-pyrazole
1H-Pyrazole, 3-(1,1-dimethylethyl)-
3-tert-butyl-1H-pyrazole(SALTDATA: FREE)
[Molecular Formula]

C7H12N2
[MDL Number]

MFCD00127337
[MOL File]

15802-80-9.mol
[Molecular Weight]

124.18
Chemical PropertiesBack Directory
[Melting point ]

53-54 °C
[Boiling point ]

127 °C(Press: 0.15 Torr)
[density ]

0.972±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

solid
[pka]

14.80±0.10(Predicted)
[Appearance]

Colorless to off-white <53°C Solid,>54°C oil
[InChI]

InChI=1S/C7H12N2/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9)
[InChIKey]

YIDCITOHTLPMMZ-UHFFFAOYSA-N
[SMILES]

N1C=CC(C(C)(C)C)=N1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[Hazard Codes ]

Xn
[Risk Statements ]

22-36/37/38
[Safety Statements ]

26
[HazardClass ]

IRRITANT
[HS Code ]

2933199090
Spectrum DetailBack Directory
[Spectrum Detail]

3-(TERT-BUTYL)-1H-PYRAZOLE(15802-80-9)1HNMR
Hazard InformationBack Directory
[Synthesis]

Pinacolone

75-97-8

METHOXY-BIS(DIMETHYLAMINO)METHANE

1186-70-5

3-(TERT-BUTYL)-1H-PYRAZOLE

15802-80-9

A mixture of 3,3-dimethyl-2-butanone (6.19 mL) and bis(dimethylamino)methoxymethane (6.61 g) was heated to reflux for 10 hours. Upon completion of the reaction, the reaction mixture was concentrated under reduced pressure. To the concentrated residue was added hydrazine monohydrate (1.60 g) and n-butanol (24.9 mL) and the mixture was heated at reflux for 7 hours. The reaction mixture was again concentrated under reduced pressure to afford 3-tert-butyl-1H-pyrazole (3.79 g, 61% yield) as a yellow oily product. The H-NMR (CDCl3) data of the product were as follows: δ 1.34 (9H, s), 6.10 (1H, d, J = 2.0 Hz), 7.49 (1H, d, J = 2.0 Hz), 10.3 (1H, br s).

[References]

[1] Patent: WO2003/99793, 2003, A1. Location in patent: Page 252
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