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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 62717-78-6 | MDL No. : | MFCD03425833 |
Formula : | C9H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 150.17 | Pubchem ID : | - |
Synonyms : |
|
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P201-P202-P210-P261-P264-P271-P273-P280-P302+P352+P312-P304+P340+P311-P305+P351+P338-P312-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 | UN#: | 2810 |
Hazard Statements: | H227-H303-H311+H331-H315-H319-H350-H401 | Packing Group: | Ⅲ |
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 |
---|---|---|
26.0% | With aluminium(III) triflate; at 0 - 20℃; for 2.5h;Inert atmosphere; | Into a 100-mL 3-necked round-bottom flask under nitrogen, was placed <strong>[19295-57-9]3-hydroxy-2,2-dimethylpropanenitrile</strong> (20 g, 201.75 mmol, 3.00 equiv), Al(OTf)3 (3.19 g, 6.73 mmol, 0.10 equiv). This was followed by 1.2 (10 g, 66.59 mmol, 1.00 equiv) dropwise with stirring at 0-5 C. The resulting solution was stirred for 2.5 hours at room temperature. The reaction was then quenched by the addition of 100 mL of NaHCO3 (aq). The resulting solution was extracted with 3×100 mL of MTBE and the organic layers combined. The crude was purified by column chromatography to provide 4.3 g (26.0%) of 38.1 as yellow oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: iron(III) chloride / -10 - 10 °C / Large scale 1.2: Lipase OF / 28 h / Resolution of racemate; Enzymatic reaction; Large scale 2.1: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 3.1: potassium carbonate / 1-methyl-pyrrolidin-2-one / 115 °C / Large scale 4.1: sulfuric acid / isopropyl alcohol / 20 h / 5 - 10 °C / Inert atmosphere; Large scale | ||
Multi-step reaction with 5 steps 1.1: iron(III) chloride / -10 - 10 °C / Large scale 1.2: Lipase OF / 28 h / Resolution of racemate; Enzymatic reaction; Large scale 2.1: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 3.1: lithium bromide / 1-methyl-pyrrolidin-2-one / 18 h / 0 - 65 °C / Inert atmosphere; Large scale 4.1: potassium carbonate / 1-methyl-pyrrolidin-2-one / 16 h / 130 °C / Inert atmosphere 5.1: sulfuric acid / isopropyl alcohol / 20 h / 5 - 10 °C / Inert atmosphere; Large scale | ||
Multi-step reaction with 6 steps 1.1: iron(III) chloride / -10 - 10 °C / Large scale 1.2: Lipase OF / 28 h / Resolution of racemate; Enzymatic reaction; Large scale 2.1: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 3.1: lithium bromide / 1-methyl-pyrrolidin-2-one / 18 h / 0 - 65 °C / Inert atmosphere; Large scale 4.1: caesium carbonate / 1-methyl-pyrrolidin-2-one / 60 h / 100 °C / Inert atmosphere; Large scale 5.1: n-butyllithium / tetrahydrofuran; hexane / 1.5 h / -80 - -60 °C / Inert atmosphere; Large scale 5.2: 1 h / -60 °C / Inert atmosphere; Large scale 5.3: 12 h / 10 - 65 °C / Large scale 6.1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 7 h / 982.61 Torr / Autoclave; Large scale |
Multi-step reaction with 6 steps 1: iron(III) chloride / -10 - 10 °C / Large scale 2: Candida antarctica lipase B / toluene / 0.5 h / 22 - 26 °C / Large scale; Enzymatic reaction 3: sodium hydroxide; methanol / 10 - 25 °C / pH 7 / Large scale 4: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 5: potassium carbonate / 1-methyl-pyrrolidin-2-one / 115 °C / Large scale 6: sulfuric acid / isopropyl alcohol / 20 h / 5 - 10 °C / Inert atmosphere; Large scale | ||
Multi-step reaction with 6 steps 1: iron(III) chloride / -10 - 10 °C / Large scale 2: Candida antarctica lipase B / tetrahydrofuran / 0.5 h / 25 - 30 °C / Large scale; Enzymatic reaction 3: sodium hydroxide; water / 15 - 25 °C / Large scale 4: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 5: potassium carbonate / 1-methyl-pyrrolidin-2-one / 115 °C / Large scale 6: sulfuric acid / isopropyl alcohol / 20 h / 5 - 10 °C / Inert atmosphere; Large scale | ||
Multi-step reaction with 7 steps 1: iron(III) chloride / -10 - 10 °C / Large scale 2: Candida antarctica lipase B / toluene / 0.5 h / 22 - 26 °C / Large scale; Enzymatic reaction 3: sodium hydroxide; methanol / 10 - 25 °C / pH 7 / Large scale 4: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 5: lithium bromide / 1-methyl-pyrrolidin-2-one / 18 h / 0 - 65 °C / Inert atmosphere; Large scale 6: potassium carbonate / 1-methyl-pyrrolidin-2-one / 16 h / 130 °C / Inert atmosphere 7: sulfuric acid / isopropyl alcohol / 20 h / 5 - 10 °C / Inert atmosphere; Large scale | ||
Multi-step reaction with 7 steps 1: iron(III) chloride / -10 - 10 °C / Large scale 2: Candida antarctica lipase B / tetrahydrofuran / 0.5 h / 25 - 30 °C / Large scale; Enzymatic reaction 3: sodium hydroxide; water / 15 - 25 °C / Large scale 4: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 5: lithium bromide / 1-methyl-pyrrolidin-2-one / 18 h / 0 - 65 °C / Inert atmosphere; Large scale 6: potassium carbonate / 1-methyl-pyrrolidin-2-one / 16 h / 130 °C / Inert atmosphere 7: sulfuric acid / isopropyl alcohol / 20 h / 5 - 10 °C / Inert atmosphere; Large scale | ||
Multi-step reaction with 8 steps 1.1: iron(III) chloride / -10 - 10 °C / Large scale 2.1: Candida antarctica lipase B / toluene / 0.5 h / 22 - 26 °C / Large scale; Enzymatic reaction 3.1: sodium hydroxide; methanol / 10 - 25 °C / pH 7 / Large scale 4.1: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 5.1: lithium bromide / 1-methyl-pyrrolidin-2-one / 18 h / 0 - 65 °C / Inert atmosphere; Large scale 6.1: caesium carbonate / 1-methyl-pyrrolidin-2-one / 60 h / 100 °C / Inert atmosphere; Large scale 7.1: n-butyllithium / tetrahydrofuran; hexane / 1.5 h / -80 - -60 °C / Inert atmosphere; Large scale 7.2: 1 h / -60 °C / Inert atmosphere; Large scale 7.3: 12 h / 10 - 65 °C / Large scale 8.1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 7 h / 982.61 Torr / Autoclave; Large scale | ||
Multi-step reaction with 8 steps 1.1: iron(III) chloride / -10 - 10 °C / Large scale 2.1: Candida antarctica lipase B / tetrahydrofuran / 0.5 h / 25 - 30 °C / Large scale; Enzymatic reaction 3.1: sodium hydroxide; water / 15 - 25 °C / Large scale 4.1: triethylamine / dichloromethane / 18 h / 0 - 30 °C / Inert atmosphere; Large scale 5.1: lithium bromide / 1-methyl-pyrrolidin-2-one / 18 h / 0 - 65 °C / Inert atmosphere; Large scale 6.1: caesium carbonate / 1-methyl-pyrrolidin-2-one / 60 h / 100 °C / Inert atmosphere; Large scale 7.1: n-butyllithium / tetrahydrofuran; hexane / 1.5 h / -80 - -60 °C / Inert atmosphere; Large scale 7.2: 1 h / -60 °C / Inert atmosphere; Large scale 7.3: 12 h / 10 - 65 °C / Large scale 8.1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 7 h / 982.61 Torr / Autoclave; Large scale |