CAS No.17838-69-6,Ethyl alpha-Formyl Benzeneacetic Acid Ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	17838-69-6
Name:	Ethyl alpha-Formyl Benzeneacetic Acid Ester
Article Data:	32

Formula:	C₁₁H₁₂O₃
Molecular Weight:	192.214
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;
Density:	1.109 g/cm³
Melting Point:	50 °C
Boiling Point:	279.073 °C at 760 mmHg
Flash Point:	119.1 °C
PSA:	43.37000
LogP:	1.53220

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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