3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride

Base Information

• Chemical Name: 3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride
• CAS No.: 59340-26-0
• Molecular Formula: C11H11 Cl N2 O2 S
• Molecular Weight: 270.74
• Hs Code.: 2933199090
• European Community (EC) Number: 859-891-7
• DSSTox Substance ID: DTXSID70483008
• Wikidata: Q82319936
• Mol file: 59340-26-0.mol

Synonyms:3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride;59340-26-0;3,5-dimethyl-1-phenylpyrazole-4-sulfonyl chloride;SCHEMBL3007153;DTXSID70483008;MFCD04968669;AKOS000306998;VS-05236;CS-0207147;FT-0678438;EN300-229210;F73398;A869215;3,5-dimethyl-1-phenyl-1h-pyrazole-4-sulfonylchloride;3,5-dimethyl-1-phenyl-1 h -pyrazole-4-sulfonyl chloride

Chemical Property of 3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 59,5-61°C
• Boiling Point: 400.694°C at 760 mmHg
• Flash Point: 196.133°C
• PSA: 60.34000
• Density: 1.381g/cm³
• LogP: 3.49740
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 270.0229765
• Heavy Atom Count: 17
• Complexity: 362

Purity/Quality:

97% ^*data from raw suppliers

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride, tech ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 14-29-34
• Safety Statements: 8-22-26-30-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NN1C2=CC=CC=C2)C)S(=O)(=O)Cl

Technology Process of 3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride

There total 4 articles about 3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride 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: 77.0%

3,5-dimethyl-1-phenyl-1H-pyrazole (1131-16-4) → 3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride (59340-26-0)

Guidance literature:

With chlorosulfonic acid; In neat (no solvent); for 2.5h; Cooling with ice; Reflux;

DOI:10.1039/d0nj05143h

Reference yield:

phenylhydrazine (100-63-0) + acetylacetone (123-54-6,81235-32-7) → 3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride (59340-26-0)

Guidance literature:

phenylhydrazine; acetylacetone; With N-ethyl-N,N-diisopropylamine; In ethanol; for 48h; Reflux;

With chlorosulfonic acid; In dichloromethane; at 0 ℃; for 3h; Reflux;

With thionyl chloride; In dichloromethane; for 2h; Reflux;

DOI:10.1016/j.bmcl.2014.03.070

Reference yield:

phenylhydrazine (100-63-0) → 3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride (59340-26-0)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 12 h / Reflux

2: chlorosulfonic acid / neat (no solvent) / 2.5 h / Cooling with ice; Reflux

With chlorosulfonic acid; In ethanol;

DOI:10.1039/d0nj05143h

upstream raw materials:

phenylhydrazine

acetylacetone

3,5-dimethyl-1-phenyl-1H-pyrazole

Downstream raw materials:

3,5-dimethyl-1-phenyl-¹H-pyrazole-4-sulfonamide

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