Pyrasulfotole

Base Information

• Chemical Name: Pyrasulfotole
• CAS No.: 365400-11-9
• Molecular Formula: C14H13F3N2O4S
• Molecular Weight: 362.329
• European Community (EC) Number: 609-256-3
• UNII: M31E7U368M
• DSSTox Substance ID: DTXSID2044343
• Nikkaji Number: J3.182.758B
• Wikidata: Q27283409
• Mol file: 365400-11-9.mol

Synonyms:Pyrasulfotole;365400-11-9;Pyrasulfotole [ISO];(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)methanone;M31E7U368M;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;Pyrasulfotole 100 microg/mL in Acetonitrile;(5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone;2,5-dimethyl-4-(2-methylsulfonyl-4-(trifluoromethyl)benzoyl)-1H-pyrazol-3-one;(5-Hydroxy-1,3-dimethylpyrazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone, (5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone;UNII-M31E7U368M;HSDB 7879;METHANONE, (5-HYDROXY-1,3-DIMETHYL-1H-PYRAZOL-4-YL)(2-(METHYLSULFONYL)-4-(TRIFLUOROMETHYL)PHENYL)-;Methanone, (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]-;PYRASULFATOLE;SCHEMBL119221;DTXSID2044343;SCHEMBL25396934;CHEBI:141518;CZRVDACSCJKRFL-UHFFFAOYSA-N;DWSPRBSLSXQIEJ-UHFFFAOYSA-N;NS00073933;Q27283409;(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone;(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methanesulfonyl)-4-(trifluoromethyl)phenyl]methanone

Chemical Property of Pyrasulfotole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 515℃
• PKA: 6.36±0.50(Predicted)
• Flash Point: 265℃
• PSA: 97.64000
• Density: 1.49
• LogP: 3.16820
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 362.05481256
• Heavy Atom Count: 24
• Complexity: 694

Purity/Quality:

99.9% ^*data from raw suppliers

Pyrasulfotole ^*data from reagent suppliers

Safty Information:

• Statements: 52/53
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C

Technology Process of Pyrasulfotole

There total 4 articles about Pyrasulfotole 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: 90.0%

2-methanesulfonyl-4-trifluoromethylbenzoic acid(1,3-dimethylpyrazol-5-yl) ester → (5-hydroxy-1,3-dimethylpyrazol-4-yl)(α,α,α-trifluoro-2-methylsulfonyl-p-tolyl)methanone (365400-11-9)

Guidance literature:

With triethylamine; 2-hydroxy-2-methylpropanenitrile; In 1,2-dichloro-ethane; at 60 ℃; for 6h;

Reference yield:

2-(methylsulfonyl)-4-trifluoromethylbenzoyl chloride (143701-81-9) → (5-hydroxy-1,3-dimethylpyrazol-4-yl)(α,α,α-trifluoro-2-methylsulfonyl-p-tolyl)methanone (365400-11-9)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / 1,2-dichloro-ethane / 1 h / 20 °C

2: triethylamine; 2-hydroxy-2-methylpropanenitrile / 1,2-dichloro-ethane / 6 h / 60 °C

With triethylamine; 2-hydroxy-2-methylpropanenitrile; In 1,2-dichloro-ethane;

Reference yield:

2-(methylsulphonyl)-4-trifluoromethylbenzoic acid (142994-06-7) → (5-hydroxy-1,3-dimethylpyrazol-4-yl)(α,α,α-trifluoro-2-methylsulfonyl-p-tolyl)methanone (365400-11-9)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / toluene / 4 h / Reflux

2: triethylamine / 1,2-dichloro-ethane / 1 h / 20 °C

3: triethylamine; 2-hydroxy-2-methylpropanenitrile / 1,2-dichloro-ethane / 6 h / 60 °C

With thionyl chloride; triethylamine; 2-hydroxy-2-methylpropanenitrile; In 1,2-dichloro-ethane; toluene;

upstream raw materials:

2-(methylsulphonyl)-4-trifluoromethylbenzoic acid

2-(methylsulfonyl)-4-trifluoromethylbenzoyl chloride

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