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CAS No. : | 403-01-0 | MDL No. : | MFCD00215838 |
Formula : | C8H7FO3 | Boiling Point : | No data available |
Linear Structure Formula : | - | InChI Key : | IYUSGKSCDUJSKS-UHFFFAOYSA-N |
M.W : | 170.14 | Pubchem ID : | 7019368 |
Synonyms : |
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Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | |
Hazard Statements: | H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
95% | With bromine; acetic acid; In dichloromethane; at 20℃;Ice cooled; | Methyl 3-bromo-5-fluoro-4-hydroxybenzoate (T10.2). Bromine (1.60 mL, 31.1 mmol) was added dropwise with stirring over 30 minutes to an ice-cooled solution of T10.1 (4.79 g, 28.1 mmol) in a 1 :1 mixture of DCM (20 mL) and AcOH (20 mL). Upon complete addition, the reaction mixture was allowed to warm to room temperature and monitored with TLC and LC-MS. After stirring at room temperature for 40 hours, the mixture was diluted with EtOAc. The resulting solution was washed twice with aqueous saturated Na2SO3, once with water, and once with brine. After drying over anhydrous MgSO4, filtration, and concentration, the white solid was identified as T10.2 (6.69 g, 95percent yield). 1H NMR (400 MHz, CDCl3) 8.05 (1 H, m), 7.75 (1 H, dd, J=10.6, 2.0 Hz), 6.12 (1 H, s), 3.94 (3 H, s). |
95% | With bromine; acetic acid; In dichloromethane; at 20℃;Cooling with ice; | Methyl 3-bromo-5-fluoro-4-hydroxybenzoate (T25.2). Bromine (1.60 mL, 31.1 mmol) was added dropwise with stirring over 30 minutes to an ice-cooled solution of T25.1 (4.79 g, 28.1 mmol) in a 1 : 1 mixture of DCM (20 mL) and acetic acid (20 mL). Upon complete addition, the reaction mixture was allowed to warm to room temperature and monitored with TLC and LC-MS. After stirring at room temperature for 40 hours, the mixture was diluted with EtOAc, and then the resulting solution was washed twice with aqueous saturated Na2SO3, once with water, and once with brine. After drying over anhydrous magnesium sulfate, filtration, and concentration, the white solid T25.2 was obtained 6.69 g, 95percent yield). 1H NMR (400 MHz, CDCl3) delta ppm 8.05 (1 H, m), 7.75 (1 H, dd, J=10.6, 2.0 Hz), 6.12 (1 H, s), 3.94 (3 H, s). |
With N-Bromosuccinimide; In tetrahydrofuran; at 0 - 20℃; for 2h; | b) 3-Bromo-5-fluoro-4-hydroxybenzoic acid methyl ester To a solution of <strong>[403-01-0]3-fluoro-4-hydroxybenzoic acid methyl ester</strong> (1.0 g) in THF (10 mL) was added N-bromosuccinimide (1.26 g) under ice-cooling, and the mixture was stirred at room temperature for 2 hours. The reaction solution was diluted with ethyl acetate, washed successively with saturated aqueous sodium bicarbonate and saturated brine, dried over anhydrous sodium sulfate, and concentrated. The residue was purified by column chromatography on silica gel (hexane:ethyl acetate=3:1, v/v) to give the title compound (1.16 g). (In the above, THF is tetrahydrofuran) |
30 g | With bromine; In dichloromethane; acetic acid; at 0 - 20℃; for 48.5h; | Intermediate 27: Methyl 3-bromo-5-fluoro-4-hydroxybenzoate _: To a stirred solution of <strong>[403-01-0]methyl 3-fluoro-4-hydroxybenzoate</strong> (21.0 g, 123 mmol) in DCM (120 mL) and acetic acid (120 mL) was added bromine (8.0 mL, 155 mmol) at 0 °C drop wise within 30 min. The reaction mixture was stirred for 48 h at RT and then diluted with ethyl acetate (500 ml). The mixture was washed with saturated Na2S203 solution (3 x 500 ml), brine solution (3 x 500ml) and dried over anhydrous Na2S04. The solvent was removed under reduced pressure to afford the title compound (30 g) as a yellow solid which was used without further purification. (0326) LCMS Method B: m/z [M-H]+ 247, tR 0.98 min. |
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