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CAS No. : | 597-35-3 | MDL No. : | MFCD00007569 |
Formula : | C4H10O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MBDUIEKYVPVZJH-UHFFFAOYSA-N |
M.W : | 122.19 | Pubchem ID : | 69004 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 30.31 |
TPSA : | 42.52 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.46 cm/s |
Log Po/w (iLOGP) : | 1.19 |
Log Po/w (XLOGP3) : | -0.59 |
Log Po/w (WLOGP) : | 1.52 |
Log Po/w (MLOGP) : | 0.38 |
Log Po/w (SILICOS-IT) : | 0.19 |
Consensus Log Po/w : | 0.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.09 |
Solubility : | 98.4 mg/ml ; 0.806 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.17 |
Solubility : | 180.0 mg/ml ; 1.47 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.34 |
Solubility : | 5.55 mg/ml ; 0.0454 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With 2,2,2-Trifluoroacetophenone; dihydrogen peroxide; acetonitrile In <i>tert</i>-butyl alcohol at 20℃; for 1h; Green chemistry; | Organocatalytic Oxidation of Sulfides to Sulfones; General Procedure General procedure: Sulfide (1.00 mmol) was placed in a round-bottom flask, followed by t-BuOH (0.5 mL), 2,2,2-trifluoroacetophenone (34.8 mg, 0.20 mmol), aq buffer solution (0.5 mL, 0.6 M K2CO3/4 × 10-4 M EDTA disodium salt), MeCN (0.15 mL, 3.00 mmol) and 30% aq H2O2 (0.36 mL, 3.00 mmol). The reaction mixture was stirred for 1-5 h. The reaction was quenched with 1 M HCl (5 mL) and extracted with CHCl3 (3 × 10 mL). The combined organic layers were dried over Na2SO4, filtered and concentrated in vacuo to afford the desired product. |
100% | With dihydrogen peroxide In propyl alcohol; lithium hydroxide monohydrate at 25℃; for 5h; | |
98% | With potassium permanganate In dichloromethane; lithium hydroxide monohydrate for 12h; Ambient temperature; |
96% | With dihydrogen peroxide In n-heptane; lithium hydroxide monohydrate at 20℃; for 0.166667h; | Oxidation of liquid sulfides General procedure: Liquid sulfides were oxidized to the corresponding sulfones by stirring a solution of the sulfide (1 mmol) and the catalyst(0.04 g) in n-heptane (4 mL). A certain amount of H2O2 (30%aq.) was added as the oxidant. The mixture was stirred for aspecified time at room temperature. After completion of thereaction, the catalyst was separated from the reaction mixtureusing an external magnet. The corresponding sulfone productswere extracted from the reaction mixture with Et2O. The solventwas evaporated to generate the crude product. The crudeproduct was purified by column chromatography on silica gelusing hexane/ethyl acetate as the eluent (method a). |
95% | With O40PW12(3-)*3C14H16NO3S(1+); dihydrogen peroxide In lithium hydroxide monohydrate at 20℃; for 0.333333h; Green chemistry; | Oxidation of liquid sulfides General procedure: To a stirred mixture of the sulfide (5 mmol), and catalyst (0.05 g, 0.25 mol%) in water (10 mL), 30% aq. H2O2 (0.56 mL, 5 mmol) was added in one portion. The slurry was stirred at room temperature for 20 min. The reaction mixture was cooled to 10 °C, and the catalyst was separated by filtration. The corresponding sulfoxide product was extracted with Et2O from the reaction mixture. Evaporation of the solvent afforded the crude product. The crude product was purified by column chromatography on silica gel using EtOAc/hexane as eluent (method (a)). Similar method was utilized to produce sulfones. In this case 2.2 mL of 30% aq. H2O2 (20 mmol) and 0.15 g of catalyst (0.75 mol%) were utilized (method (b)). |
92% | With dihydrogen peroxide; Orthoboric acid at 20℃; for 2.25h; neat (no solvent); chemoselective reaction; | |
92% | With dihydrogen peroxide In lithium hydroxide monohydrate at 20℃; for 10h; | |
90% | With manganese(IV) oxide; potassium permanganate at 20℃; for 0.266667h; ultrasonic irradiation; | |
90% | With dihydrogen peroxide In lithium hydroxide monohydrate at 20℃; for 0.5h; | |
90% | With dihydrogen peroxide at 20℃; for 0.5h; Green chemistry; chemoselective reaction; | |
88% | With dihydrogen peroxide In lithium hydroxide monohydrate; acetonitrile at 60℃; for 0.1h; | |
85% | With potassium permanganate In acetonitrile at 20℃; for 5h; | |
82% | With potassium permanganate supported on montmorillonite K10 at 20℃; for 32h; | |
79% | With tert.-butylhydroperoxide; aluminum tri-tert-butoxide In chlorobenzene at 20℃; for 1h; | |
75% | With aminosulfonic acid; dihydrogen peroxide In neat (no solvent) at 20℃; for 1.91667h; Green chemistry; chemoselective reaction; | |
74% | With dihydrogen peroxide; anhydrous sodium carbonate In methanol; lithium hydroxide monohydrate; acetonitrile at 55℃; for 6.5h; sonication in ultrasound; | |
67% | With potassium peroxomonosulfate In lithium hydroxide monohydrate at 60℃; for 16h; | |
64% | With 3-chloro-benzenecarboperoxoic acid In dichloromethane | |
With HNO3 | ||
With potassium permanganate | ||
With sodium chlorine monoxide | ||
With chloroform; ozone at 0℃; | ||
With hydrogenchloride durch elektrolytische Oxydation an einer Platinanode; | ||
With dihydrogen peroxide; glacial acetic acid | ||
With methanol; periodic acid | ||
With Carbon tetrachloride; ozone | ||
With peroxyhexanoyl nitrate In n-Pentane at 0℃; for 0.25h; Yield given; | ||
79 % Chromat. | With tert.-butylhydroperoxide; aluminum tri-tert-butoxide In chlorobenzene | |
With tert.-butylhydroperoxide In benzene at 20℃; | ||
With 3-chloro-benzenecarboperoxoic acid In chloroform-d1 | ||
With (dimethyl dioctadecylammonium)7[PW11O39]; dihydrogen peroxide In 1,4-dioxane; lithium hydroxide monohydrate at 59.84℃; for 0.5h; | 2.3. Catalytic reaction General procedure: Catalyst (8 μmol), 1,4-dioxane (2 ml), substrate (1 mmol), and H2O2( 2.5 mmol, 30% aq.) were charged in the reaction flask. The reaction was carried out at 333 K for 0.5 h. After reaction, with the dropping of temperature, the catalyst gradually precipitated from solution. It was separated by centrifugation and washed with Et2O, then dried under vacuum and used for the next oxidation cycle. The filtrate was analyzed by GC using bromobenzene as internal standard. The organic products were obtained by vacuum rotary evaporator, and identified by 1H NMR. | |
With 3-chloro-benzenecarboperoxoic acid at -40℃; | ||
88 %Chromat. | With potassium permanganate In o-dimethylbenzene at 20℃; for 2h; Green chemistry; | |
With lithium hydroxide monohydrate; sodium chloride In tert-butyl methyl ether at 25℃; for 0.25h; Electrochemical reaction; | ||
99 %Chromat. | With dihydrogen peroxide In lithium hydroxide monohydrate at 24.84℃; for 2h; Green chemistry; | |
100 %Chromat. | With 1-butyl-3-methylimidazolium β-octamolybdate; dihydrogen peroxide In acetonitrile at 60℃; for 1h; Green chemistry; | Oxidation of sulfide to sulfones General procedure: In a typical reaction, 0.2 mol % of catalysts 1-4 were added to a mixture of sulfide (0.5 mmol) in 1 mL CH3CN in air, followed by the addition of 3 equiv. of H2O2 solution (30 %) at 60 °C to start the reaction. |
With O40SiV2W10(6-)*2H(1+)*4C21H46NO3S(1+); dihydrogen peroxide In lithium hydroxide monohydrate at 24.84℃; for 1.5h; Green chemistry; | ||
With γ-1,2-H2SiV2W10O40(4-); dihydrogen peroxide; N-Hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate In lithium hydroxide monohydrate at 20℃; for 1.5h; | 2 Example 2 5 μmol of catalyst, 2 mmol of diethyl sulfide and 6 mmol of 30% hydrogen peroxide were addedThe mixture was stirred at room temperature for 1.5 hours in 4 mL of water, the conversion rate reached 98% and the selectivity of the product sulfone reached 99%.After the reaction was extracted with ethyl acetate, the organic phase was separated,The catalyst dispersed in the aqueous phase can be used directly in the next catalytic reaction. Retention of catalytic activity, conversion and selectivity are maintained. | |
With 3H3N*3H(1+)*6K(1+)*5Na(1+)*23H2O*2C2O4(2-)*Zr4O2(OH)2Si2W20O74(10-); dihydrogen peroxide In lithium hydroxide monohydrate; acetonitrile at 25℃; for 1h; Sealed tube; Green chemistry; | ||
With 10% Nb2O5/AC; dihydrogen peroxide In lithium hydroxide monohydrate at 20℃; for 3h; | ||
With dihydrogen peroxide In lithium hydroxide monohydrate; acetonitrile at 50℃; for 0.333333h; | 3. Experimental method for catalytic oxidation of various thioethers by catalyst 2a General procedure: The catalytic oxidation reactions of the various thioethers was performed in a 25-mL glass round bottom flask connected to a refluxing condenser under magnetic stirring at room temperature which was heated (50°C). The desired amount of catalyst 2a was added into the flask, along with 1mL of acetonitrile solution containing thioether and oxidant. The reaction vessel was sealed and stirred into a thermostatted oil bath. Reaction progress was monitored by TLC and gas chromatography. After the reaction, the vessel was cooled to room temperature and extracted with ethyl acetate for GC analysis. The thioether oxidation products (sulfoxide and sulfone) were identified with GC-MS and quantified using gas chromatography with internal standard techniques. | |
With 64H2O*21Na(1+)*10H(1+)*4CO3(2-)*[(AsO4){Ni8(OH)6(SiW9O34)2}2](23-) at 70℃; for 2h; | ||
With dihydrogen peroxide; 3C2H7N*20H2O*4Na(1+)*12H(1+)*Ti6W4O18(OH)(H2O)3(11+)*3SbW9O33(9-) In acetonitrile at 60℃; for 1h; | ||
With dihydrogen peroxide; O117Si3Ti6W30(18-)*9C2H7N*18H(1+)*11H2O In acetonitrile at 60℃; for 0.666667h; | ||
With dihydrogen peroxide In lithium hydroxide monohydrate; acetonitrile at 40℃; for 0.5h; Green chemistry; | ||
With dihydrogen peroxide; 28Na(1+)*70H2O*(Pr4As2O6(OH)2WO(WO3)2(AsW9O33)4)(28-) In lithium hydroxide monohydrate; acetonitrile at 40℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 200℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
trockne Destillation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With potassium superoxide; 2-Nitrobenzenesulfonyl chloride In acetonitrile at -30℃; for 5h; | |
With dipotassium peroxodisulfate In water at 60℃; further temperature; ΔE(excit), ΔS(excit); effect of oxygen and concentration on the rate; | ||
bei der Oxydation; |
With chloroform; ozone at 0℃; | ||
With tetrachloromethane; ozone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; water at 200℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) nBuLi, hexane, (ii) /BRN= 1857417/, benzene; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuryl dichloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuryl dichloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuryl dichloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide In tetrachloromethane; <i>tert</i>-butyl alcohol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) nBuLi, hexane, (ii) /BRN= 506893/, benzene; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) nBuLi, hexane, (ii) /BRN= 507386/, benzene; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) nBuLi, hexane, (ii) /BRN= 507391/, benzene; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | With hydrogen In tetrahydrofuran for 24h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With oxygen In tetrahydrofuran at -39℃; for 1.08333h; Irradiation; photositised oxygenation of further cyclic and acyclic sulfides; | ||
With oxygen; rose bengal B In acetone at 23 - 24℃; Irradiation; other solvents, other temperature; | ||
With molecular sieve; dihydrogen peroxide In acetone for 90h; Heating; other thioethers; var. reaction times and temp.; |
With oxygen In methanol; benzene Ambient temperature; Irradiation; reaction with soinglet oxygen; rate const. determ. by competition with 1,2,3,4-octahydronaphthalene; various ratio of solvents; further alcohols as solvents; | ||
1: 33 % Chromat. 2: 67 % Chromat. | With oxygen In tetrahydrofuran at -39℃; for 1.08333h; Irradiation; pyrex, 500 W halogen lamp; | |
1: 76 % Chromat. 2: 2 % Chromat. | With oxygen; 3-methylbutyrylaldehyde In 1,2-dichloro-ethane at 40℃; for 2h; | |
With [N,N'-bis(2-oxo-3,5-di-chlorophenylmethyl)-N,N'-bis(1,3-benzodioxol-5-ylmethyl)ethylenediamine]Ti(OiPr)2; dihydrogen peroxide In methanol; water monomer at 20℃; for 0.5h; Inert atmosphere; chemoselective reaction; | ||
With 3-chloro-benzenecarboperoxoic acid In chloroform-d1 | ||
With [(η(5)-C5H5)Mo(CO)3(σ-C.tplbond.C-C6H5)]; dihydrogen peroxide In acetonitrile at 20℃; for 6h; Inert atmosphere; Schlenk technique; | ||
With 1H-imidazole; [(2-(2'-hydroxyphenyl)-5,6-dihydro-1,3-oxazine)2Mn(OAc)]; urea hydrogen peroxide addition compound In methanol; dichloromethane at 20℃; for 0.0833333h; | 2.3. General procedure for sulfide oxidation General procedure: To a solution of sulfide (0.2 mmol), imidazole(ImH) (0.2 mmol) as axial ligand, chlorobenzene (0.2mmol) as internal standard, and [(N-O)2Mn(OAc)] (0.01 mmol) in a 1 : 1 mixture of CH3OH/CH2Cl2 (1 mL) was added 0.4 mmol UHP as oxidant. The mixture was stirred at room temperature and the reaction progress monitored by GC. Assignments of products were made by comparison with authentic samples. | |
With 1H-imidazole; urea hydrogen peroxide addition compound; glacial acetic acid In ethanol at 0℃; Green chemistry; chemoselective reaction; | ||
With dihydrogen peroxide In water monomer; acetonitrile at 26℃; for 3h; chemoselective reaction; | ||
With 10% Nb2O5/AC; dihydrogen peroxide In water monomer at 20℃; for 2h; | ||
With C42H30Fe2N6O6*C2H6O; urea hydrogen peroxide addition compound In acetonitrile at 20℃; for 0.25h; | 2.3. Catalytic sulfoxidation General procedure: 0.2 mmol UHP as an oxidant was added slowly to a stirringsolution of 1 ml of CH3CN containing the complex [Fe2(salcyn)3],a substrate (0.2 mmol) and chlorobenzene (0.2 mmol) as an internalstandard. Stirring was continued for 15 min at room temperaturein a closed system. The reaction progress was monitored by GC. Assignments of the products were made by comparison with authentic samples. | |
With C,N-TiO2 nanosheets; air In acetonitrile at 25℃; Irradiation; | ||
With tert.-butylhydroperoxide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; C88H140Fe2N8O40Ti10 In acetonitrile at 60℃; for 2h; Irradiation; | ||
With 5,10,15,20-tetraphenyl-21H,23H-porphine In neat (no solvent, gas phase) for 8h; Irradiation; Sealed tube; Green chemistry; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With hydrogen In tetrahydrofuran for 2h; Ambient temperature; | |
64 % Chromat. | With hydrogen In benzene at 125℃; for 66h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium 1.) THF, hexane, -60 deg C, 0.5 h, 2.) -50 deg C, 1 h; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium 1.) THF, hexane, -60 deg C, 0.5 h; -50 deg C, 1 h, 2.) -30 deg C, 15 h; Yield given. Multistep reaction; | ||
With n-butyllithium 1.) THF, hexane, -60 deg C, 0.5 h; -50 deg C, 1 h, 2.) -30 deg C, 15 h; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 65% 2: 3% 3: 64% | With oxygen; methylene blue In pyridine; acetonitrile for 2h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 88% 2: 10% 3: 38% | With oxygen; 5,15,10,20-tetraphenylporphyrin In benzene for 2h; Irradiation; | |
1: 38% 2: 88% 3: 10% | With oxygen; 5,15,10,20-tetraphenylporphyrin In benzene for 2h; Irradiation; other solvents and sensitizer; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 25% 2: 2% | With potassium carbonate at 180℃; for 31.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Zur Geschwindigkeit der Rk. mit O2 in Ggw. v. ueberschuess. K-tert.-butylat in tert. Butanol/ Dimethylsulfoxyd; | ||
Bromierung mit BrCl; | ||
Rk. in D2O; |
Rk.-Geschw. der Rk. m. Phenylradikal; | ||
keine Rk. mit OH-Radikalen; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 200℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 150℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
g g A solution of 180 g of Oxone (potassium peroxomonosulfate) in 600 ml of water is added dropwise to a solution of 60.0 g of N-tert-butyl-2-ethylmercapto-5-nitrobenzenesulfonamide in 900 ml of methanol at a temperature of 65° C. After the reaction mixture has been stirred at this temperature for 5 hours it is cooled, poured onto water and extracted with ethyl acetate. The combined organic phases are washed with water, dried over magnesium sulfate and then concentrated. 60.6 g of the ethyl sulfone are thus obtained; melting point: 108° to 111° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
bei der Destillation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfur dioxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 60℃; | ||
at 80℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 60℃; | ||
at 80℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
bei der elektrolytischen Oxydation an einer Platinanode; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 150℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
und Erwaermen des nicht naeher beschriebenen 3-Aethylsulfon-1-phenylmercapto-butanons-(2) mit verd.KOH; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: diethylsulfone With dibutylmagnesium In tetrahydrofuran; n-heptane at 20℃; for 0.75h; Stage #2: C30H44N2O3S In tetrahydrofuran; n-heptane for 1.5h; Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | Stage #1: carbon disulfide; 1-(ethoxycarbonylacetonyl)pyridinium chloride With triethylamine In chloroform at 20℃; for 1h; Stage #2: diethylsulfone In chloroform at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | Stage #1: carbon disulfide; 1-ethoxycarbonylacetonyl-4-methylpyridinium chloride With triethylamine In chloroform at 20℃; for 1h; Stage #2: diethylsulfone In chloroform at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | Stage #1: carbon disulfide; 1-ethoxycarbonylacetonyl-3,5-dimethylpyridinium chloride With triethylamine In chloroform at 20℃; for 1h; Stage #2: diethylsulfone In chloroform at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: diethylsulfone With n-butyllithium In tetrahydrofuran; hexane for 0.25h; Stage #2: 3α,5-cyclo-23,24-dinor-6β-methoxy-5α-cholane-24-al (E)-tosylhydrazone In tetrahydrofuran; hexane at 20℃; for 16h; Further stages. Title compound not separated from byproducts.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: diethylsulfone With isopropylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: 3α,5-cyclo-23,24-dinor-6β-methoxy-5α-cholane-24-al (E)-tosylhydrazone In tetrahydrofuran at 20℃; for 16h; Further stages. Title compound not separated from byproducts.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | Stage #1: diethylsulfone With n-butyllithium In tetrahydrofuran; hexane at 0 - 20℃; Stage #2: 1-benzoyl-1H-benzotriazole In tetrahydrofuran; hexane at -78 - 20℃; Further stages.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | Stage #1: diethylsulfone With n-butyllithium In tetrahydrofuran; pentane at -78℃; for 1h; Stage #2: 1-(2-thienylsulfonyl)-1H-1,2,3-benzotriazole In tetrahydrofuran; pentane at -78 - 20℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | Stage #1: diethylsulfone With n-butyllithium In tetrahydrofuran; pentane at -78℃; for 1h; Stage #2: 1-(2-pyridylsulfonyl)-1H-1,2,3-benzotriazole In tetrahydrofuran; pentane at -78 - 20℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate In acetonitrile at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate In acetonitrile at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; In water; for 2h;Heating / reflux; | A mixture of 17.5 g of 2-bromophenol, 66 ml of diethyl sulphate and 170 ml of 10% NaOH solution is refluxed for 2 hours. After cooling the reaction mixture to RT, it is extracted with EtOAc and the organic phase is washed with 2N NaOH solution, dried over Na2SO4 and the solvent is evaporated off under vacuum. 19.6 g of the expected product are obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Electrochem. Process; electrofluorination; | ||
Electrochem. Process; electrofluorination; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane-d2 (N2); addn. of ligand to a suspn. of zirconium complex in CD2Cl2; not isolated, detected by NMR; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | In dichloromethane (N2); dropwise addn. of a soln. of ligand in CH2Cl2 to a suspn. of ZrCl4in CH2Cl2 at room temp., stirring for 2 h; evapn., extn. with tetrachloroethane for 12 h, addn. of hexane, cooling to 0°C, filtration, washing with hexane, drying in vac. at room temp.; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: diethylsulfone With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: tert-butyl (4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)carbamate In tetrahydrofuran; hexane at 20℃; Further stages.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3 %Spectr. | at 250℃; for 7h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | Stage #1: diethylsulfone With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #2: benzaldehyde In tetrahydrofuran; hexane at -78 - 20℃; Inert atmosphere; optical yield given as %de; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: diethylsulfone With lithium hexamethyldisilazane In tetrahydrofuran at -20 - 20℃; Inert atmosphere; Stage #2: With zinc(II) chloride In tetrahydrofuran at -20 - 20℃; for 1h; Inert atmosphere; Stage #3: bromobenzene With palladium diacetate; XPhos In tetrahydrofuran at 65℃; Degassed under vacuum; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | In dichloromethane at 20℃; for 18h; Schlenk technique; | 2 4.2. Synthesis and isolation of MoCl5[OS(O)CH2CHCHCH2], 1 General procedure: A mixture of MoCl5 (380 mg, 1.39 mmol) and CH2Cl2 (15 mL), in a Schlenk tube, was treated with 2,5-dihydrothiophene 1,1-dioxide (166 mg, 1.40 mmol). The mixture was stirred for 18 h at room temperature. The final red-brown solution was concentrated to ca. 3 mL and added of hexane (30 mL), thus affording a brown solid which was dried in vacuo |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With bismuth oxybromide; oxygen In acetonitrile for 12h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | Stage #1: diethylsulfone With lithium hexamethyldisilazane In 1,4-dioxane at 20℃; for 1.5h; Inert atmosphere; Stage #2: With bromine In 1,4-dioxane at 20℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | Stage #1: diethylsulfone With lithium diisopropyl amide In tetrahydrofuran; diethyl ether; n-heptane; ethylbenzene at 20℃; for 1.5h; Inert atmosphere; Stage #2: With carbon tetrabromide In tetrahydrofuran; diethyl ether; n-heptane; ethylbenzene at 20℃; for 2h; Inert atmosphere; |
Tags: 597-35-3 synthesis path| 597-35-3 SDS| 597-35-3 COA| 597-35-3 purity| 597-35-3 application| 597-35-3 NMR| 597-35-3 COA| 597-35-3 structure
Precautionary Statements-General | |
Code | Phrase |
P101 | If medical advice is needed,have product container or label at hand. |
P102 | Keep out of reach of children. |
P103 | Read label before use |
Prevention | |
Code | Phrase |
P201 | Obtain special instructions before use. |
P202 | Do not handle until all safety precautions have been read and understood. |
P210 | Keep away from heat/sparks/open flames/hot surfaces. - No smoking. |
P211 | Do not spray on an open flame or other ignition source. |
P220 | Keep/Store away from clothing/combustible materials. |
P221 | Take any precaution to avoid mixing with combustibles |
P222 | Do not allow contact with air. |
P223 | Keep away from any possible contact with water, because of violent reaction and possible flash fire. |
P230 | Keep wetted |
P231 | Handle under inert gas. |
P232 | Protect from moisture. |
P233 | Keep container tightly closed. |
P234 | Keep only in original container. |
P235 | Keep cool |
P240 | Ground/bond container and receiving equipment. |
P241 | Use explosion-proof electrical/ventilating/lighting/equipment. |
P242 | Use only non-sparking tools. |
P243 | Take precautionary measures against static discharge. |
P244 | Keep reduction valves free from grease and oil. |
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P251 | Pressurized container: Do not pierce or burn, even after use. |
P260 | Do not breathe dust/fume/gas/mist/vapours/spray. |
P261 | Avoid breathing dust/fume/gas/mist/vapours/spray. |
P262 | Do not get in eyes, on skin, or on clothing. |
P263 | Avoid contact during pregnancy/while nursing. |
P264 | Wash hands thoroughly after handling. |
P265 | Wash skin thouroughly after handling. |
P270 | Do not eat, drink or smoke when using this product. |
P271 | Use only outdoors or in a well-ventilated area. |
P272 | Contaminated work clothing should not be allowed out of the workplace. |
P273 | Avoid release to the environment. |
P280 | Wear protective gloves/protective clothing/eye protection/face protection. |
P281 | Use personal protective equipment as required. |
P282 | Wear cold insulating gloves/face shield/eye protection. |
P283 | Wear fire/flame resistant/retardant clothing. |
P284 | Wear respiratory protection. |
P285 | In case of inadequate ventilation wear respiratory protection. |
P231 + P232 | Handle under inert gas. Protect from moisture. |
P235 + P410 | Keep cool. Protect from sunlight. |
Response | |
Code | Phrase |
P301 | IF SWALLOWED: |
P304 | IF INHALED: |
P305 | IF IN EYES: |
P306 | IF ON CLOTHING: |
P307 | IF exposed: |
P308 | IF exposed or concerned: |
P309 | IF exposed or if you feel unwell: |
P310 | Immediately call a POISON CENTER or doctor/physician. |
P311 | Call a POISON CENTER or doctor/physician. |
P312 | Call a POISON CENTER or doctor/physician if you feel unwell. |
P313 | Get medical advice/attention. |
P314 | Get medical advice/attention if you feel unwell. |
P315 | Get immediate medical advice/attention. |
P320 | |
P302 + P352 | IF ON SKIN: wash with plenty of soap and water. |
P321 | |
P322 | |
P330 | Rinse mouth. |
P331 | Do NOT induce vomiting. |
P332 | IF SKIN irritation occurs: |
P333 | If skin irritation or rash occurs: |
P334 | Immerse in cool water/wrap n wet bandages. |
P335 | Brush off loose particles from skin. |
P336 | Thaw frosted parts with lukewarm water. Do not rub affected area. |
P337 | If eye irritation persists: |
P338 | Remove contact lenses, if present and easy to do. Continue rinsing. |
P340 | Remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P341 | If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P342 | If experiencing respiratory symptoms: |
P350 | Gently wash with plenty of soap and water. |
P351 | Rinse cautiously with water for several minutes. |
P352 | Wash with plenty of soap and water. |
P353 | Rinse skin with water/shower. |
P360 | Rinse immediately contaminated clothing and skin with plenty of water before removing clothes. |
P361 | Remove/Take off immediately all contaminated clothing. |
P362 | Take off contaminated clothing and wash before reuse. |
P363 | Wash contaminated clothing before reuse. |
P370 | In case of fire: |
P371 | In case of major fire and large quantities: |
P372 | Explosion risk in case of fire. |
P373 | DO NOT fight fire when fire reaches explosives. |
P374 | Fight fire with normal precautions from a reasonable distance. |
P376 | Stop leak if safe to do so. Oxidising gases (section 2.4) 1 |
P377 | Leaking gas fire: Do not extinguish, unless leak can be stopped safely. |
P378 | |
P380 | Evacuate area. |
P381 | Eliminate all ignition sources if safe to do so. |
P390 | Absorb spillage to prevent material damage. |
P391 | Collect spillage. Hazardous to the aquatic environment |
P301 + P310 | IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
P301 + P330 + P331 | IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. |
P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
P302 + P350 | IF ON SKIN: Gently wash with plenty of soap and water. |
P303 + P361 + P353 | IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
P304 + P312 | IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. |
P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
P304 + P341 | IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P305 + P351 + P338 | IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. |
P306 + P360 | IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. |
P307 + P311 | IF exposed: call a POISON CENTER or doctor/physician. |
P308 + P313 | IF exposed or concerned: Get medical advice/attention. |
P309 + P311 | IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician. |
P332 + P313 | IF SKIN irritation occurs: Get medical advice/attention. |
P333 + P313 | IF SKIN irritation or rash occurs: Get medical advice/attention. |
P335 + P334 | Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages. |
P337 + P313 | IF eye irritation persists: Get medical advice/attention. |
P342 + P311 | IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician. |
P370 + P376 | In case of fire: Stop leak if safe to Do so. |
P370 + P378 | In case of fire: |
P370 + P380 | In case of fire: Evacuate area. |
P370 + P380 + P375 | In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. |
P371 + P380 + P375 | In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion. |
Storage | |
Code | Phrase |
P401 | |
P402 | Store in a dry place. |
P403 | Store in a well-ventilated place. |
P404 | Store in a closed container. |
P405 | Store locked up. |
P406 | Store in corrosive resistant/ container with a resistant inner liner. |
P407 | Maintain air gap between stacks/pallets. |
P410 | Protect from sunlight. |
P411 | |
P412 | Do not expose to temperatures exceeding 50 oC/ 122 oF. |
P413 | |
P420 | Store away from other materials. |
P422 | |
P402 + P404 | Store in a dry place. Store in a closed container. |
P403 + P233 | Store in a well-ventilated place. Keep container tightly closed. |
P403 + P235 | Store in a well-ventilated place. Keep cool. |
P410 + P403 | Protect from sunlight. Store in a well-ventilated place. |
P410 + P412 | Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. |
P411 + P235 | Keep cool. |
Disposal | |
Code | Phrase |
P501 | Dispose of contents/container to ... |
P502 | Refer to manufacturer/supplier for information on recovery/recycling |
Physical hazards | |
Code | Phrase |
H200 | Unstable explosive |
H201 | Explosive; mass explosion hazard |
H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
H204 | Fire or projection hazard |
H205 | May mass explode in fire |
H220 | Extremely flammable gas |
H221 | Flammable gas |
H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
H224 | Extremely flammable liquid and vapour |
H225 | Highly flammable liquid and vapour |
H226 | Flammable liquid and vapour |
H227 | Combustible liquid |
H228 | Flammable solid |
H229 | Pressurized container: may burst if heated |
H230 | May react explosively even in the absence of air |
H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
H241 | Heating may cause a fire or explosion |
H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
H270 | May cause or intensify fire; oxidizer |
H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
H280 | Contains gas under pressure; may explode if heated |
H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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