ETHYL 3-(4-CHLOROPHENYL)-3-OXOPROPANOATE

ETHYL 3-(4-CHLOROPHENYL)-3-OXOPROPANOATE - Names and Identifiers

Name	3-(4-CHLORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
Synonyms	AI3-05833 NSC 406743 Ethyl (4-chlorobenzoyl)acetate ETHYL (4-CHLOROBENZOYL)ACETATE ETHYL 3-(4-CHLOROPHENYL)-3-OXOPROPANOATE ethyl 3-(4-chlorophenyl)-3-oxopropanoate Ethyl 3-Oxo-3-(4-chlorophenyl)propionate Ethyl 3-(4-chlorophenyl)-3-oxo-propionate 3-(4-Chlorophenyl)-3-oxopropanoic acid ethyl ester Benzenepropanoic acid, 4-chloro-β-oxo-, ethyl ester 3-(4-chlorophenyl)-3-keto-propionic acid ethyl ester 3-(4-CHLORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER Benzenepropanoic acid, 4-chloro-beta-oxo-, ethyl ester
CAS	2881-63-2
InChI	InChI=1/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3

ETHYL 3-(4-CHLOROPHENYL)-3-OXOPROPANOATE - Physico-chemical Properties

Molecular Formula	C11H11ClO3
Molar Mass	226.66
Density	1.218g/mLat 25°C(lit.)
Melting Point	38 °C(Solv: ethanol (64-17-5))
Boling Point	268-269°C(lit.)
Flash Point	>230°F
Solubility	soluble in Acetone
Vapor Presure	0.000476mmHg at 25°C
Appearance	powder to lump
Color	White to Orange to Green
pKa	9.56±0.25(Predicted)
Storage Condition	Sealed in dry,Room Temperature
Refractive Index	n20/D 1.5500(lit.)

ETHYL 3-(4-CHLOROPHENYL)-3-OXOPROPANOATE - Risk and Safety

WGK Germany

ETHYL 3-(4-CHLOROPHENYL)-3-OXOPROPANOATE - Reference Information

Preparation

Ethyl 3-(4-chlorophenyl)-3-oxo-propionate can be prepared from 4-chlorobenzoic acid. Oxalyl chloride (25mL, 0.288mol) was added to a solution of 4-chlorobenzoic acid (30.0g,0.192mol) in DCM (250mL), and DMF (0.5mL) was added dropwise. The reaction mixture was refluxed for 2 hours. The obtained clear yellow solution was concentrated under vacuum to obtain the acid chloride as the yellow liquid. TEA (67mL) was added to a solution of potassium ethyl malonate (41g,0.241mol) in acetonitrile (537mL). After cooling in an ice-salt bath, MgCl2 (27.4g,0.288mol) was added and the resulting mixture was stirred at this temperature for 3 hours. The acid chloride (prepared as described above) is added, and the reaction mixture is heated to ambient temperature and stirred overnight. Cool the mixture in an ice bath and carefully add 2N HCl (600mL). The mixture was stirred in an ice bath for 1.5 h and then transferred to a separatory funnel and extracted with ethyl acetate (3 × 200mL). The combined organic layer was washed with saturated sodium bicarbonate (450mL) and brine (250mL), dried with anhydrous sodium sulfate, filtered, and concentrated in vacuum to obtain the crude product 3-(4-chlorophenyl)-3-oxo-ethyl propionate (48.6g), which does not require purification.

Uses

Ethyl 3-(4-chlorophenyl)-3-oxo-propionate is a carboxylate organic substance and can be used as a pharmaceutical intermediate. There are reports that it can be used to prepare BET inhibitors.

Last Update：2024-04-09 21:00:56

ETHYL 3-(4-CHLOROPHENYL)-3-OXOPROPANOATE

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CAS: 2881-63-2
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