4-bromo-1-tosyl-1H-pyrazole

Base Information

• Chemical Name: 4-bromo-1-tosyl-1H-pyrazole
• CAS No.: 116228-41-2
• Molecular Formula: C10H9BrN2O2S
• Molecular Weight: 301.164
• DSSTox Substance ID: DTXSID30554844
• Wikidata: Q82436020
• Mol file: 116228-41-2.mol

Synonyms:4-bromo-1-tosyl-1H-pyrazole;116228-41-2;4-bromo-1-(4-methylphenyl)sulfonylpyrazole;4-Bromo-1-[(4-methylbenzene)sulfonyl]pyrazole;MFCD06080375;1H-Pyrazole, 4-bromo-1-[(4-methylphenyl)sulfonyl]-;4-Bromo-1-tosylpyrazole;SCHEMBL422433;DTXSID30554844;AKOS003962844;AS-68436;SY125729;CS-0179614;I11351;4-bromo-1-(4-methylbenzenesulfonyl)-1H-pyrazole;A893594;4-Bromo-1-(4-methylbenzene-1-sulfonyl)-1H-pyrazole

Chemical Property of 4-bromo-1-tosyl-1H-pyrazole

Chemical Property:

• Melting Point: 102-103 °C
• Boiling Point: 440.7±47.0 °C(Predicted)
• PKA: -6.11±0.19(Predicted)
• PSA: 60.34000
• Density: 1.63±0.1 g/cm3(Predicted)
• LogP: 3.27180
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 299.95681
• Heavy Atom Count: 16
• Complexity: 333

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-1-[(4-methylbenzene)sulfonyl]pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C=N2)Br

Technology Process of 4-bromo-1-tosyl-1H-pyrazole

There total 4 articles about 4-bromo-1-tosyl-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%

4-bromo-1H-pyrazole (2075-45-8) + p-toluenesulfonyl chloride (98-59-9) → 4-bromo-1H-pyrazol-1-yl(4-methylphenyl)sulfone (116228-41-2)

Guidance literature:

With sodium hydroxide; In dichloromethane; at 20 ℃; for 24h;

DOI:10.1016/S0040-4039(02)00763-3

Reference yield: 66.0%

NH-pyrazole (288-13-1) + sodium 4-methylbenzenesulfinate (824-79-3) → 4-bromo-1H-pyrazol-1-yl(4-methylphenyl)sulfone (116228-41-2)

Guidance literature:

With N-Bromosuccinimide; In ethyl acetate; at 25 ℃; for 12h;

DOI:10.1016/j.tet.2017.03.038

Reference yield:

4-bromo-1H-pyrazole (2075-45-8) + 4-nitrophenyl 4-methylbenzenesulfonate (1153-45-3) → 4-bromo-1H-pyrazol-1-yl(4-methylphenyl)sulfone (116228-41-2)

Guidance literature:

With potassium chloride; In ethanol; water; at 25 ℃; pH=11.43; Further Variations:; pH-values; Kinetics;

upstream raw materials:

4-bromo-1H-pyrazole

p-toluenesulfonyl chloride

4-nitrophenyl 4-methylbenzenesulfonate

NH-pyrazole

Downstream raw materials:

1-(4-toluenesulfonyl)-1H-pyrazole

1-[(4-methylphenyl)sulfonyl]-4-phenyl-1H-pyrazole