1-(2-(Di-tert-butylphosphino)phenyl)-3,5-diphenyl-1H-pyrazole

Base Information

• Chemical Name: 1-(2-(Di-tert-butylphosphino)phenyl)-3,5-diphenyl-1H-pyrazole
• CAS No.: 628333-86-8
• Molecular Formula: C₂₉H₃₃N₂P
• Molecular Weight: 440.568
• European Community (EC) Number: 625-311-4
• DSSTox Substance ID: DTXSID70465647
• Nikkaji Number: J1.937.228F
• Wikidata: Q72445231
• Mol file: 628333-86-8.mol

Synonyms:628333-86-8;1-(2-(Di-tert-butylphosphino)phenyl)-3,5-diphenyl-1H-pyrazole;1-[2-[Bis(tert-butyl)phosphino]phenyl]-3,5-diphenyl-1H-pyrazole;1-[2-(Di-tert-butylphosphino)phenyl]-3,5-diphenyl-1H-pyrazole;ditert-butyl-[2-(3,5-diphenylpyrazol-1-yl)phenyl]phosphane;TrippyPhos;MFCD09038823;1-[2-(di-tert-butylphosphanyl)phenyl]-3,5-diphenyl-1H-pyrazole;SCHEMBL143758;DTXSID70465647;AKOS015838454;CS-W013846;AS-71562;SY052881;D3834;T71149;EN300-7423035;1-[2-[Bis(tert-butyl)phosphino]phenyl]-3,5-diphenyl-1H-pyrazole, 96%

Chemical Property of 1-(2-(Di-tert-butylphosphino)phenyl)-3,5-diphenyl-1H-pyrazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 138-142 °C
• Boiling Point: 577.615°C at 760 mmHg
• PKA: -0.54±0.10(Predicted)
• Flash Point: 303.131°C
• PSA: 31.41000
• LogP: 7.91050
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: air sensitive
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 440.23813606
• Heavy Atom Count: 32
• Complexity: 565

Purity/Quality:

98% ^*data from raw suppliers

1-[2-(Di-tert-butylphosphino)phenyl]-3,5-diphenyl-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)P(C1=CC=CC=C1N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(C)(C)C
• Uses: Catalyst in:Palladium-catalyzed cross-coupling-alkyne cyclizationHeterocyclization of diketones

Technology Process of 1-(2-(Di-tert-butylphosphino)phenyl)-3,5-diphenyl-1H-pyrazole

There total 3 articles about 1-(2-(Di-tert-butylphosphino)phenyl)-3,5-diphenyl-1H-pyrazole 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: 76.0%

di(tert-butyl)chlorophosphine (13716-10-4) + 1,3,5-triphenyl-1H-pyrazole (2183-27-9) → 1-(2-di-tert-butylphosphinophenyl)-3,5-diphenyl-1H-pyrazole (628333-86-8)

Guidance literature:

1,3,5-triphenyl-1H-pyrazole; With n-butyllithium; In tetrahydrofuran; hexane; at -78 - 0 ℃; for 1.33333h;

di(tert-butyl)chlorophosphine; In tetrahydrofuran; hexane; at 0 - 20 ℃; for 9h;

DOI:10.1055/s-2003-40881

Reference yield:

1,3-diphenylpropanedione (120-46-7,61346-73-4) → 1-(2-di-tert-butylphosphinophenyl)-3,5-diphenyl-1H-pyrazole (628333-86-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 96 percent / AcOH / propan-2-ol / 8 h / 80 °C

2.1: n-BuLi / tetrahydrofuran; hexane / 1.33 h / -78 - 0 °C

2.2: 76 percent / tetrahydrofuran; hexane / 9 h / 0 - 20 °C

With n-butyllithium; acetic acid; In tetrahydrofuran; hexane; isopropyl alcohol;

DOI:10.1055/s-2003-40881

Reference yield:

phenylhydrazine (100-63-0) → 1-(2-di-tert-butylphosphinophenyl)-3,5-diphenyl-1H-pyrazole (628333-86-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 96 percent / AcOH / propan-2-ol / 8 h / 80 °C

2.1: n-BuLi / tetrahydrofuran; hexane / 1.33 h / -78 - 0 °C

2.2: 76 percent / tetrahydrofuran; hexane / 9 h / 0 - 20 °C

With n-butyllithium; acetic acid; In tetrahydrofuran; hexane; isopropyl alcohol;

DOI:10.1055/s-2003-40881

upstream raw materials:

di(tert-butyl)chlorophosphine

1,3,5-triphenyl-1H-pyrazole

1,3-diphenylpropanedione

phenylhydrazine

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