Methyl 4-fluorobenzoylacetate
Methyl 4-fluoro benzoylacetate
CAS: 63131-29-3
Molecular Formula: C10H9FO3
Methyl 4-fluorobenzoylacetate - Names and Identifiers
Methyl 4-fluorobenzoylacetate - Physico-chemical Properties
| Molecular Formula | C10H9FO3 |
| Molar Mass | 196.18 |
| Density | 1.228 g/mL at 25 °C (lit.) |
| Boling Point | 91°C/5mm |
| Flash Point | >230°F |
| Vapor Presure | 0.01mmHg at 25°C |
| Appearance | Liquid |
| Color | Clear colorless to dark yellow |
| BRN | 3050469 |
| pKa | 9.80±0.25(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | n20/D 1.521(lit.) |
| MDL | MFCD00000355 |
Methyl 4-fluorobenzoylacetate - Risk and Safety
| Safety Description | S23 - Do not breathe vapour. S24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 3 |
| HS Code | 29183000 |
Methyl 4-fluorobenzoylacetate - Reference Information
| introduction | methyl 4-fluorobenzoylacetate is an ester derivative, which is a pharmaceutical intermediate and can be obtained by one-step reaction of dimethyl carbonate and p-fluoroacetophenone. |
| Application | Methyl 4-fluorobenzoylacetate can be used to prepare cis-3-amino-2-arylpyrrolidine derivatives, such as (cis) -1-acetyl-2-(4-fluorophenyl)-3-aminopyrrolidine hydrochloride. Cis -3-amino -2-arylpyrrolidine derivative is a widely used pharmaceutical intermediate. Compounds containing this core structure have neurokinin receptor (NK-1) antagonist activity. |
| preparation | add anhydrous tetrahydrofuran (540 ml), dimethyl carbonate (235.2g, 2.61 mol) and sodium hydrogen (130.5g, 3.263 mol, 60%) to a dry reaction bottle. then the mixed solution is heated to a reflux state, and p-fluorophenone (180.3g, 1.305 mol) of anhydrous tetrahydrofuran (180 ml) solution, the dropping process is completed within 4 hours. The reaction solution continued to flow back for another 0.5 hours. TLC (ethyl acetate: petroleum ether volume ratio = 1:6,Rf = 0.3) monitors the reaction finish, the reaction solution is cooled to 0 ℃, and 90 ml of mixed methanol and 270 ml of tetrahydrofuran solution are added dropwise to quench the excess sodium and hydrogen. Pour the reaction solution into saturated mixed solution of ammonium chloride and ice, adjust pH = 3 with hydrochloric acid, ethyl acetate, wash with water and salt water respectively, dry, and concentrate under reduced pressure to obtain crude (292.9g.100%) oil. |
Last Update：2024-04-09 02:00:00
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