Ethyl 3-oxo-2-phenylpropanoate 94% supplier in China CAS NO.17838-69-6

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1.Introduction of Ethyl 3-oxo-2-phenylpropanoate

Ethyl 3-oxo-2-phenylpropanoate is an organic compound with the formula C11H12O3, and its systematic name is the same with the product name. With the CAS registry number 17838-69-6, it is also named as Benzeneacetic acid, α-formyl-, ethyl ester. In addition, the molecular weight is 192.21. This chemical is used as pharmaceutical intermediate and fine chemical. It should be sealed storage at the temperature of 2-8 °C. What’s more, it should be transported as the regulation of dangerous goods.

2.Physical properties of Ethyl 3-oxo-2-phenylpropanoate 

(1)ACD/LogP: 2.624; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 55.69; (6)ACD/BCF (pH 7.4): 13.15; (7)ACD/KOC (pH 5.5): 610.88; (8)ACD/KOC (pH 7.4): 144.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 ?2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 51.665 cm3; (15)Molar Volume: 173.32 cm3; (16)Polarizability: 20.482 10-24cm3; (17)Surface Tension: 39.86 dyne/cm; (18)Density: 1.109 g/cm3; (19)Flash Point: 119.1 °C; (20)Enthalpy of Vaporization: 51.773 kJ/mol; (21)Boiling Point: 279.073 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

3.structure of Ethyl 3-oxo-2-phenylpropanoate

(1)SMILES: O=C(OCC)C(C=O)c1ccccc1
(2)Std. InChI: InChI=1S/C11H12O3/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3
(3)Std. InChIKey: NLEKOKANBOZZLQ-UHFFFAOYSA-N

4.Preparation of Ethyl 3-oxo-2-phenylpropanoate

 Ethyl 3-oxo-2-phenylpropanoate can be prepared by phenylacetic acid ethyl ester and formic acid ethyl ester. This reaction needs reagent Na and solvent diethyl ether. The reaction time is 12 hours. The yield is 88%.

5.Uses of Ethyl 3-oxo-2-phenylpropanoate

 Ethyl 3-oxo-2-phenylpropanoate is used to produce 6,7-dihydroxy-3-phenyl-chromen-
2-one by heating. It will need reagent H2SO4 with the reaction time of 3hours. The yield is 73 %.