5-(Methylsulfanyl)-1,3-diphenyl-1H-pyrazole

Base Information

• Chemical Name: 5-(Methylsulfanyl)-1,3-diphenyl-1H-pyrazole
• CAS No.: 66040-87-7
• Molecular Formula: C16H14N2S
• Molecular Weight: 266.367
• DSSTox Substance ID: DTXSID50496813
• Nikkaji Number: J2.267.995C
• Wikidata: Q82345939
• Mol file: 66040-87-7.mol

Synonyms:66040-87-7;TRIPELENNAMINECITRATE;DTXSID50496813;5-(Methylthio)-1,3-diphenyl-1H-pyrazole;5-(Methylsulfanyl)-1,3-diphenyl-1H-pyrazole

Chemical Property of 5-(Methylsulfanyl)-1,3-diphenyl-1H-pyrazole

Chemical Property:

• Vapor Pressure: 1.68E-07mmHg at 25°C
• Boiling Point: 439.2oC at 760 mmHg
• Flash Point: 219.4oC
• PSA: 43.12000
• Density: 1.13g/cm3
• LogP: 4.26120
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 266.08776963
• Heavy Atom Count: 19
• Complexity: 272

Purity/Quality:

90% ^*data from raw suppliers

1,3-DIPHENYL-5-METHYLTHIO-1H-PYRAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC(=NN1C2=CC=CC=C2)C3=CC=CC=C3

Technology Process of 5-(Methylsulfanyl)-1,3-diphenyl-1H-pyrazole

There total 2 articles about 5-(Methylsulfanyl)-1,3-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: 98.0%

3,3-bis(methylthio)-1-phenylprop-2-en-1-one (13636-88-9) + phenylhydrazine (100-63-0) → 1,3-diphenyl-5-(methylthio)-1H-pyrazole (66040-87-7)

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; Heating;

DOI:10.1021/jo051771u

Reference yield:

→ 1,3-diphenyl-5-(methylthio)-1H-pyrazole (66040-87-7)

Guidance literature:

entspr. Pyrazolinthion, CH2N2;

Reference yield: 98.0%

1,3-diphenyl-5-(methylthio)-1H-pyrazole (66040-87-7) → 4-bromo-5-(methylthio)-1,3-diphenyl-1H-pyrazole (32859-25-9)

Guidance literature:

With N-Bromosuccinimide; In tetrachloromethane; at 20 ℃; for 1h; regioselective reaction;

DOI:10.1016/j.tet.2011.02.043

upstream raw materials:

3,3-bis(methylthio)-1-phenylprop-2-en-1-one

phenylhydrazine

Downstream raw materials:

1,3-diphenyl-5-(methylsulfonyl)-1H-pyrazole

5-methyl-1,3-diphenyl-1H-pyrazole

5-(4-Methoxy-phenyl)-1,3-diphenyl-1H-pyrazole

1,3-diphenyl-1H-pyrazole