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Benzeneacetic acid,4-ethoxy-, ethyl ester

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Name

Benzeneacetic acid,4-ethoxy-, ethyl ester

EINECS N/A
CAS No. 40784-88-1 Density 1.045 g/cm3
PSA 35.53000 LogP 2.19090
Solubility N/A Melting Point N/A
Formula C12H16O3 Boiling Point 289.2 °C at 760 mmHg
Molecular Weight 208.257 Flash Point 116.8 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 40784-88-1 (ETHYL 4-ETHOXYPHENYLACETATE) Hazard Symbols N/A
Synonyms

Ethyl(4-ethoxyphenyl)acetate;Ethyl (p-ethoxyphenyl)acetate;Ethyl2-(4-ethoxyphenyl)acetate;

Article Data 6

Benzeneacetic acid,4-ethoxy-, ethyl ester Specification

The Benzeneacetic acid, 4-ethoxy-, ethyl ester, with the CAS registry number 40784-88-1, is also known as 4-Ethoxyphenylacetic acid ethyl ester. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C12H16O3 and molecular weight is 208.25. What's more, its IUPAC name is Ethyl 2-(4-ethoxyphenyl)acetate. In addition, it must be stored in airtight containers and placed in a dry, cool place. During using it, you should avoid contacting with skin and eyes.

Physical properties about Benzeneacetic acid, 4-ethoxy-, ethyl ester are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 101.73; (6)ACD/BCF (pH 7.4): 101.73; (7)ACD/KOC (pH 5.5): 951.81; (8)ACD/KOC (pH 7.4): 951.81; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 58.15 cm3; (15)Molar Volume: 199.2 cm3; (16)Polarizability: 23.05×10-24 cm3; (17)Surface Tension: 34.9 dyne/cm; (18)Density: 1.045 g/cm3; (19)Flash Point: 116.8 °C; (20)Enthalpy of Vaporization: 52.85 kJ/mol; (21)Boiling Point: 289.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00224 mmHg at 25 °C.

Preparation of Benzeneacetic acid, 4-ethoxy-, ethyl ester: this chemical is prepared by reaction of 4'-Ethoxyacetophenone. Firstly, 4'-Ethoxyacetophenone can react with Sodium hydroxide in the presence of Vulcanized piperazine to get 4-Ethoxyphenylacetic acid. The reaction time is 20 hours with reaction temperature of 135-140 °C. Then the target product can be obtained through esterification reaction of 4-Ethoxyphenylacetic acid.

Uses of Benzeneacetic acid, 4-ethoxy-, ethyl ester: 1.) it can be used as intermediate to produce Cycloprothrin; 2.)it is used to produce other chemicals. For example, it is used to produce (4-Ehoxyphenyl)-propanedioic acid, diethyl ester. This reaction needs reagent C2H5ONa and solvent Ehanol. The reaction time is 30 minutes with reaction temperature of 190-200 °C. The yield is about 70 %.

Benzeneacetic acid, 4-ethoxy-, ethyl ester can react with Oxalic acid diethyl ester to get (4-Ehoxyphenyl)-propanedioic acid, diethyl ester.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)Cc1ccc(OCC)cc1
(2) InChI: InChI=1/C12H16O3/c1-3-14-11-7-5-10(6-8-11)9-12(13)15-4-2/h5-8H,3-4,9H2,1-2H3
(3) InChIKey: KZWVNVPYBUGYTA-UHFFFAOYAM

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