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

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

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

Hazard Codes 

Xn

Risk Statements 

22-36/37/38

Safety Statements 

26

HazardClass 

IRRITANT

HS Code 

2933199090

Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

3-(TERT-BUTYL)-1H-PYRAZOLE Chemical Properties,Usage,Production

Synthesis

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