Ethyl alpha-Formyl Benzeneacetic Acid Ester

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 %.

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 %.

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