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Ethyl 3-oxo-2-phenylpropanoate

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Name

Ethyl 3-oxo-2-phenylpropanoate

EINECS N/A
CAS No. 17838-69-6 Density 1.109 g/cm3
PSA 43.37000 LogP 1.53220
Solubility N/A Melting Point 50 °C
Formula C11H12O3 Boiling Point 279.073 °C at 760 mmHg
Molecular Weight 192.214 Flash Point 119.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 17838-69-6 (Ethyl alpha-Formyl Benzeneacetic Acid Ester) Hazard Symbols N/A
Synonyms

Malonaldehydicacid, phenyl-, ethyl ester (6CI,7CI,8CI);Ethyl 2-formyl-2-phenylacetate;Ethyl formylphenylacetate;Ethylphenylmalonaldehydate;Ethyl a-formylbenzeneacetate;Ethyl a-formylphenylacetate;Formylphenylacetic acid ethyl ester;

Article Data 32

Ethyl 3-oxo-2-phenylpropanoate Specification

The Benzeneacetic acid, a-formyl-, ethyl ester, with the CAS registry number 17838-69-6, is also known as 3-Oxo-2-phenyl-propionic acid ethyl ester. This chemical's molecular formula is C11H12O3 and molecular weight is 192.08. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3-oxo-2-phenylpropanoate.

Physical properties about Benzeneacetic acid, a-formyl-, ethyl ester are: (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 Å2; (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: 39.861 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: 0.0040 mmHg at 25 °C.

Preparation of Benzeneacetic acid, a-formyl-, ethyl ester: this chemical can be prepared by phenylacetic acid ethyl ester with formic acid ethyl ester. This reaction needs reagent Na and solvent diethyl ether. The reaction time is 12 hours. The yield is 88 %.

Benzeneacetic acid, a-formyl-, ethyl ester can be prepared by phenylacetic acid ethyl ester with formic acid ethyl ester.

Uses of Benzeneacetic acid, a-formyl-, ethyl ester: it is used to produce other chemicals. For example, it can react with 1,2,4-triacetoxy-benzene to get 6,7-dihydroxy-3-phenyl-chromen-2-one. The reaction occurs with reagent H2SO4 and other condition of heating for 3 hours. The yield is 73 %.

Benzeneacetic acid, a-formyl-, ethyl ester can react with 1,2,4-triacetoxy-benzene to get 6,7-dihydroxy-3-phenyl-chromen-2-one.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C(C=O)c1ccccc1
(2) 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) InChIKey: NLEKOKANBOZZLQ-UHFFFAOYSA-N

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