2-Thiopheneacetic acid ethyl ester (57382-97-5)

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