Name: 3-({[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}sulfonyl)-5,5-dimethyl-4,5-dihydro-1,2-oxazole
SKU: 447399-55-5

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Basic Information

Molecular Structure:
CAS No.:	447399-55-5
Name:	3-({[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}sulfonyl)-5,5-dimethyl-4,5-dihydro-1,2-oxazole

Formula:	C12H14F5N3O4S
Molecular Weight:	391.319
Synonyms:	3-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-ylmethylsulfonyl]-4,5-dihydro-5,5-dimethyl-1,2-oxazole;
Density:	1.598g/cm³
Boiling Point:	418.079°C at 760 mmHg
Flash Point:	206.647°C
PSA:	91.16000
LogP:	2.98390

Synthetic route

: 656825-92-2
3-(((5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thio)-5,5-dimethyl-4,5-dihydroisoxazole

: 447399-55-5
pyroxasulfone

Conditions

Conditions	Yield
With sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide In methanol at 25℃; for 5h; Reagent/catalyst;	95%
With 3-chloro-benzenecarboperoxoic acid In chloroform at 0 - 20℃; for 4h;	86%
With 3-chloro-benzenecarboperoxoic acid In chloroform at 0 - 20℃;	80.6%

: 122431-37-2
2-methyl-5-trifluoromethyl-2H-pyrazol-3-ol

: 447399-55-5
pyroxasulfone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium hydroxide / water / 2.58 h / 24 °C 1.2: 16 h / 20 °C 1.3: 16 h / 14 - 20 °C 2.1: sodium hydroxide / acetonitrile / 1.67 h / 20 - 24 °C 2.2: 60.75 h / 5 - 20 °C 3.1: dihydrogen peroxide / sodium tungstate (VI) dihydrate / acetic acid / 16.33 h / 20 - 34 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydroxide; formaldehyd / water / 1.5 h / 25 °C 1.2: 5.33 h / 25 °C 2.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 25 °C 2.2: 6 h / 25 °C 3.1: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 5 h / 25 °C View Scheme
Multi-step reaction with 4 steps 1: sodium hydroxide / water; acetonitrile 2: thionyl chloride / 1,2-dichloro-ethane / 0.5 h / 0 - 25 °C 3: potassium carbonate / acetonitrile / 4 h 4: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 6 h View Scheme
Multi-step reaction with 5 steps 1: potassium hydroxide; formaldehyd / water / 40 °C 2: potassium hydroxide; water / acetonitrile / 25 °C 3: thionyl chloride / acetonitrile / 20 °C 4: sodium hydroxide / water / 100 °C 5: sodium tungstate; dihydrogen peroxide / 100 °C View Scheme

: [5,5-dimethyl(4,5-dihydroisoxazol-3-yl)]thiocarboxamidine hydrochloride

: 447399-55-5
pyroxasulfone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium hydroxide / water / 2.58 h / 24 °C 1.2: 16 h / 20 °C 1.3: 16 h / 14 - 20 °C 2.1: sodium hydroxide / acetonitrile / 1.67 h / 20 - 24 °C 2.2: 60.75 h / 5 - 20 °C 3.1: dihydrogen peroxide / sodium tungstate (VI) dihydrate / acetic acid / 16.33 h / 20 - 34 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium hydroxide; formaldehyd / water / 1.5 h / 25 °C 1.2: 5.33 h / 25 °C 2.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 25 °C 2.2: 6 h / 25 °C 3.1: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 5 h / 25 °C View Scheme

: 924-50-5
Methyl 3,3-dimethylacrylate

: 447399-55-5
pyroxasulfone

Conditions

Yield

Multi-step reaction with 6 steps
1.1: N-hydroxyurea; potassium methanolate / methanol / 18.5 h / 25 °C / Inert atmosphere
2.1: phosphorus pentachloride / 1,2-dichloro-ethane / 5 h / 25 °C / Inert atmosphere
3.1: hydrogenchloride / tert-butyl alcohol; water / 10.5 h / 25 °C
4.1: sodium hydroxide; formaldehyd / water / 1.5 h / 25 °C
4.2: 5.33 h / 25 °C
5.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 25 °C
5.2: 6 h / 25 °C
6.1: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 5 h / 25 °C
View Scheme

: 62243-00-9
5,5-dimethyl-3-isoxazolidinone

: 447399-55-5
pyroxasulfone

Conditions

Yield

Multi-step reaction with 5 steps
1.1: phosphorus pentachloride / 1,2-dichloro-ethane / 5 h / 25 °C / Inert atmosphere
2.1: hydrogenchloride / tert-butyl alcohol; water / 10.5 h / 25 °C
3.1: sodium hydroxide; formaldehyd / water / 1.5 h / 25 °C
3.2: 5.33 h / 25 °C
4.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 25 °C
4.2: 6 h / 25 °C
5.1: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 5 h / 25 °C
View Scheme

: 326829-08-7
3-chloro-5,5-dimethyl-4,5-dihydroisoxazoline

: 447399-55-5
pyroxasulfone

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: hydrogenchloride / tert-butyl alcohol; water / 10.5 h / 25 °C 2.1: sodium hydroxide; formaldehyd / water / 1.5 h / 25 °C 2.2: 5.33 h / 25 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 25 °C 3.2: 6 h / 25 °C 4.1: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 5 h / 25 °C View Scheme
Multi-step reaction with 3 steps 1: hydrogen bromide / isobutene / 25 - 40 °C 2: sodium hydroxide / water / 100 °C 3: sodium tungstate; dihydrogen peroxide / 100 °C View Scheme

: 946409-52-5
(5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)- 1H-pyrazol-4-yl)methanol

: 447399-55-5
pyroxasulfone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: thionyl chloride / 1,2-dichloro-ethane / 0.5 h / 0 - 25 °C 2: potassium carbonate / acetonitrile / 4 h 3: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 6 h View Scheme
Multi-step reaction with 3 steps 1: thionyl chloride / acetonitrile / 20 °C 2: sodium hydroxide / water / 100 °C 3: sodium tungstate; dihydrogen peroxide / 100 °C View Scheme

: 882697-80-5
3-bromo-5,5-dimethyl-4,5-dihydroisoxazole

: 447399-55-5
pyroxasulfone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrogen bromide / tert-butyl alcohol 2: potassium carbonate / acetonitrile / 4 h 3: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 6 h View Scheme

: 4-(chloromethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole

: 5,5-dimethyl-4,5-dihydroisoxazol-3-yl carbamimidothioate hydrobromide

: 447399-55-5
pyroxasulfone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / 4 h 2: sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide / methanol / 6 h View Scheme

: 447402-29-1
3-[[[5-(hydroxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]thio]-4,5-dihydro-5,5-dimethylisoxazole

: 75-45-6
Chlorodifluoromethane

: 447399-55-5
pyroxasulfone

Conditions

Conditions	Yield
Stage #1: 3-[(5-hydroxy-1-methyl-3-trifluoromethylpyrazol-4-yl)-methylthio]-4,5-dihydro-5,5-dimethylisooxazole; Chlorodifluoromethane With potassium carbonate In N,N-dimethyl-formamide at 25℃; for 6h; Stage #2: With sodium tungstate (VI) dihydrate; sulfuric acid; dihydrogen peroxide In methanol for 6h;