ETHYL (5-BROMOTHIEN-2-YL)GLYOXYLATE

The 2-Thiopheneacetic acid, 5-bromo-α-oxo-, ethyl ester, with the CAS registry number of 22098-10-8, is also known as Ethyl 2-(5-bromo-2-thienyl)-2-oxoacetate. This chemical's molecular formula is C₈H₇BrO₃S and molecular weight is 263.11. What's more, its systematic name is Ethyl (5-bromothiophen-2-yl)(oxo)acetate. When you are using this chemical, please be cautious because it may cause inflammation to the skin or other mucous membranes.

Physical properties about 2-Thiopheneacetic acid, 5-bromo-α-oxo-, ethyl ester are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.4; (6)ACD/BCF (pH 7.4): 49.4; (7)ACD/KOC (pH 5.5): 567.54; (8)ACD/KOC (pH 7.4): 567.54; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 71.61 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 53.39 cm³; (15)Molar Volume: 163.1 cm³; (16)Polarizability: 21.16×10^-24 cm³; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.612 g/cm³; (19)Flash Point: 150.3 °C; (20)Enthalpy of Vaporization: 56.71 kJ/mol; (21)Boiling Point: 325 °C at 760 mmHg; (22)Vapour Pressure: 0.000237 mmHg at 25 °C.

Preparation of 2-Thiopheneacetic acid, 5-bromo-α-oxo-, ethyl ester: this chemical is prepared by reaction of 2-Bromo-thiophene with Chloro-oxo-acetic acid ethyl ester. The reaction needs reagent AlCl₃. And the reaction time is 3 hours. What’s more, the yield is about 30%.

Uses of 2-Thiopheneacetic acid, 5-bromo-α-oxo-, ethyl ester: it is used to produce other chemicals. For example, it is used to produce (5-Bromo-thiophen-2-yl)-oxo-acetic acid. This reaction needs reagent KOH and solvent dioxane. And the reaction time is 24 hours. In addition, the yield is about 84 %.

You can still convert the following data into molecular structure:
(1) SMILES: O=C(C(=O)OCC)c1sc(Br)cc1
(2) InChI: InChI=1/C8H7BrO3S/c1-2-12-8(11)7(10)5-3-4-6(9)13-5/h3-4H,2H2,1H3
(3) InChIKey: PMBGHMBDWGNJJE-UHFFFAOYAH