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| CAS No.: | 57382-97-5 |
|---|---|
| Name: | Ethyl 2-thiopheneacetate |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C8H10O2S |
| Molecular Weight: | 170.232 |
| Synonyms: | 2-Thienylaceticacid ethyl ester;Ethyl 2-(2-thienyl)acetate;Ethyl 2-thienylacetate;Ethyl2-thiopheneacetate;ethyl thiophen-2-ylacetate;Thiophene-2-acetic acid ethyl ester; |
| EINECS: | 260-715-0 |
| Density: | 1.148 g/cm3 |
| Melting Point: | 0.7 °C (approx) |
| Boiling Point: | 225.9 °C at 760 mmHg |
| Flash Point: | 104.4 °C |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 Xi
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| PSA: | 54.54000 |
| LogP: | 1.85370 |
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Specification
The Ethyl 2-thiopheneacetate, with the CAS registry number 57382-97-5 and EINECS registry number 260-715-0, has the systematic name of ethyl thiophen-2-ylacetate. It belongs to the following product categories: Thiophene & Benzothiophene; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Thiophenes. And the molecular formula of the chemical is C8H10O2S.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.5; (6)ACD/BCF (pH 7.4): 26.5; (7)ACD/KOC (pH 5.5): 363.39; (8)ACD/KOC (pH 7.4): 363.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 45.22 cm3; (15)Molar Volume: 148.2 cm3; (16)Polarizability: 17.92×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.148 g/cm3; (19)Flash Point: 104.4 °C; (20)Enthalpy of Vaporization: 46.25 kJ/mol; (21)Boiling Point: 225.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0841 mmHg at 25°C.
Preparation of Ethyl 2-thiopheneacetate: This chemical can be prepared by iodo-acetic acid ethyl ester and thiophene. The reaction will need reagent BEt3 and Fe2(SO4)3.H2O, and the menstruum dimethylsulfoxide and hexane. And the yield is about 16%.
Uses of Ethyl 2-thiopheneacetate: It can react with 2-thiophen-2-yl-3-(2-trifluoromethyl-phenyl)-acrylic acid to produce 6-trifluoromethyl-naphtho[2,1-b]thiophene-4-carboxylic acid. This reaction will need reagent iodine, and the menstruum ethanol. The reaction time is 72 hours with irradiation, and the yield is about 74%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)Cc1sccc1
(2)InChI: InChI=1/C8H10O2S/c1-2-10-8(9)6-7-4-3-5-11-7/h3-5H,2,6H2,1H3
(3)InChIKey: QSUANHXENVRFDN-UHFFFAOYAK