Ethyl 2-chloroacetoacetate
Ethyl 2-chloroacetoacetate
CAS: 609-15-4
Molecular Formula: C6H9ClO3
Ethyl 2-chloroacetoacetate - Names and Identifiers
Ethyl 2-chloroacetoacetate - Physico-chemical Properties
| Molecular Formula | C6H9ClO3 |
| Molar Mass | 164.59 |
| Density | 1.19 g/mL at 25 °C (lit.) |
| Melting Point | -80 °C |
| Boling Point | 107 °C/14 mmHg (lit.) |
| Flash Point | 122°F |
| Water Solubility | 17 g/L (20 ºC) |
| Vapor Presure | 49.4-100Pa at 20℃ |
| Appearance | Liquid |
| Color | Clear yellow |
| BRN | 774278 |
| pKa | 7.92±0.46(Predicted) |
| Storage Condition | under inert gas (nitrogen or Argon) at 2-8°C |
| Refractive Index | n20/D 1.441(lit.) |
| Physical and Chemical Properties | This product is oily liquid, B. p.96 ~ 99 ℃(4~4.7kPa) or B. p.186 ℃,n16D 1.4320, relative density of 1.075, soluble in ethanol and other solvents. |
Ethyl 2-chloroacetoacetate - Risk and Safety
| Risk Codes | R10 - Flammable R22 - Harmful if swallowed R34 - Causes burns R52/53 - Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R36/37/38 - Irritating to eyes, respiratory system and skin. R36 - Irritating to the eyes |
| Safety Description | S16 - Keep away from sources of ignition. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S37/39 - Wear suitable gloves and eye/face protection |
| UN IDs | UN 2920 8/PG 2 |
| WGK Germany | 2 |
| FLUKA BRAND F CODES | 19 |
| TSCA | Yes |
| HS Code | 29183000 |
| Hazard Note | Corrosive |
| Hazard Class | 3.2 |
| Packing Group | III |
Ethyl 2-chloroacetoacetate - Reference Information
| LogP | 1.2 at 20℃ and pH1-7 |
| surface tension | 69.4mN/m at 1g/L and 20 ℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| introduction | ethyl 2-chloroacetoacetate is an important intermediate in the synthesis of the drug febuxostat. Febuxostat is a new generation of xanthine oxidase inhibitor developed by Japan Teijin Company, which is clinically used to treat hyperuricemia. |
| Preparation | A method for preparing an organic intermediate 2-chloroacetoacetate, which is characterized in that ethyl acetoacetate and thionyl chloride are used as raw materials, The condensation reaction is carried out in the presence of a solvent, the ethyl acetoacetate and thionyl chloride are used as raw materials, and the condensation reaction is carried out in the presence of a solvent, the dosage ratio of ethyl acetoacetate, thionyl chloride and solvent is 1:1.37~2.75: 2.31~4.62 by mass, the condensation reaction temperature is 75~95 ℃, the reaction time is 5.5-9h, the reaction is stopped, most of the solvent and unreacted thionyl chloride are evaporated under normal pressure, the remaining organic phase is distilled under reduced pressure, and the fraction of 107-108 ℃/1.87kPa is collected to obtain 2-chloroacetoacetate product. The solvent is n-heptane or dichloroethane or toluene. Compared with the prior art, it has the following advantages: the separation and purification process is simple, the reaction time is short, the product yield reaches more than 93%, the product purity is high, the energy consumption is low, the environmental pollution is small, and the cost is low. It is an ideal process for realizing industrial production. |
| Uses | Ethyl α-chloroacetoacetate is an intermediate 3-chloro-4-methylcoumarin for the synthesis of organophosphorus insecticide flutophos. |
| Production method | The preparation method is to chlorinate ethyl acetoacetate to obtain ethyl α-chloroacetoacetate. The equimolar ratio of ethyl acetoacetate and sulfuryl chloride were dissolved in an appropriate amount of solvent, under low temperature, stirring and negative pressure, the sulfuryl chloride solution was added dropwise to ethyl acetoacetate, and then continued stirring for several hours. Wash the reactants with saturated salt water and divide them into water layers. After drying the oil layer with anhydrous magnesium sulfate, it is desolated and distilled under reduced pressure to collect the distilled product at 96~99 ℃/4~4.7kPa, which is α-ethyl chloroacetoacetate. The chlorinating agent in this reaction can also be replaced by chlorine. |
Last Update：2024-04-09 20:52:54
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