Structure of 1123-63-3
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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CAS No. : | 1123-63-3 |
Formula : | C8H9ClO |
M.W : | 156.61 |
SMILES Code : | OC1=C(C)C=C(Cl)C=C1C |
MDL No. : | MFCD00020138 |
InChI Key : | VWYKSJIPZHRLNO-UHFFFAOYSA-N |
Pubchem ID : | 70747 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
* 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 |
---|---|---|
10.45 g | With potassium carbonate; In acetone; for 12.0h;Reflux; | To a suspension of 4-chloro-2,6-dimethylphenol (9) (10 g, 63.8 mmol) and anhydrous potassium carbonate (22 g, 159 mmol) in 250 mL of acetone, dimethyl sulfate (7 mL, 74 mmol) was added under stirring and connected to a reflux system. After spontaneous boiling, the temperature was increased to reflux and kept under these conditions for 8 h. The reaction mixture was cooled to room temperature for addition of more anhydrous potassium carbonate (5 g, 36 mmol) and dimethyl sulfate (4 mL, 42.3 mmol) and returned to reflux for further 4 h. After cooling to room temperature, filtration and evaporation of the filtrate to dryness using a rotary evaporator under vacuum, 10.45 g (96 %) of the 4-chloro-2,6-dimethylphenyl methylether (10) was obtained, which was used directly in the next step without any further purification. GC-MS (70 eV, IE): m/z = 170 [M]+ (67) (cluster of Cl containing [M]+ and [M+2]+), 155 (95), 127 (13), 103 (10), 91 (100). |
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