3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE

Base Information

• Chemical Name: 3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE
• CAS No.: 6631-89-6
• Molecular Formula: C13H16N2O
• Molecular Weight: 216.283
• Hs Code.: 2933199090
• Mol file: 6631-89-6.mol

Synonyms:5-tert-Butyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one;3-t-Butyl-1-phenyl-2-pyrazolin-5-one;

Chemical Property of 3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE

Chemical Property:

• Vapor Pressure: 3.54E-05mmHg at 25°C
• Melting Point: 105-108 °C
• Refractive Index: 1.564
• Boiling Point: 353.6 °C at 760 mmHg
• PKA: 2.55±0.50(Predicted)
• Flash Point: 167.7 °C
• PSA: 32.67000
• Density: 1.07 g/cm³
• LogP: 2.32600

Purity/Quality:

99% ^*data from raw suppliers

3-tert-Butyl-1-phenyl-1H-pyrazol-5(4H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE

There total 7 articles about 3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 88.0%

C13H18N2O → 5-(tert-butyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (6631-89-6)

Guidance literature:

With sodium anthraquinone-2-sulfonate; palladium diacetate; potassium carbonate; In chlorobenzene; at 110 ℃; for 6h;

DOI:10.1016/j.tetlet.2019.03.063

Reference yield: 76.0%

ethyl 4,4-dimethyl-3-oxopentanoate + methylhydrazine (60-34-4) → 5-(tert-butyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (6631-89-6)

Guidance literature:

In methanol; for 17h; Heating;

DOI:10.1021/jo00239a024

Reference yield: 75.0%

1-chloro-3,3-dimethyl-butan-2-one (13547-70-1) + carbon monoxide (201230-82-2) + phenylhydrazine (100-63-0) → 5-(tert-butyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (6631-89-6)

Guidance literature:

With palladium diacetate; triethylamine; triphenylphosphine; In tetrahydrofuran; at 110 ℃; for 10h; under 20521.4 Torr; regioselective reaction; Autoclave;

DOI:10.1016/j.tetlet.2016.06.072

upstream raw materials:

ethyl pivaloylacetate

phenylhydrazine

Pivaloylacetessigsaeureethylester

methylhydrazine

Downstream raw materials:

5-bromo-3-tert-butyl-1-phenyl-pyrazole

3-tert-butyl-1-phenyl-4-(trifluoromethylsulfonyl)-1H-pyrazol-5-ol

(4Z,2'E)-5-tert-butyl-4-(3,7-dimethyl-2,6-oktadienylidene)-2-phenyl-2,4-dihydropyrazol-3-one

3-(tert-butyl)-1-phenyl-1H-pyrazole-4,5-dione