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423768-45-0

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Basic Information
CAS No.: 423768-45-0
Name: Ethyl 2-(5-bromo-2-thienyl)-1,3-thiazole-4-carboxylate
Molecular Structure:
Molecular Structure of 423768-45-0 (Ethyl 2-(5-bromo-2-thienyl)-1,3-thiazole-4-carboxylate)
Formula: C10H8BrNO2S2
Molecular Weight: 318.21
Synonyms: 4-Thiazolecarboxylicacid, 2-(5-bromo-2-thienyl)-, ethyl ester;
Density: 1.611 g/cm3
Boiling Point: 418.066 °C at 760 mmHg
Flash Point: 206.639 °C
PSA: 95.67000
LogP: 3.81080
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Specification

Ethyl 2-(5-bromo-2-thienyl)-1,3-thiazole-4-carboxylate is an organic compound with the formula C10H8BrNO2S2, and its systematic name is the same with the product name. With the CAS registry number 423768-45-0, it is also named as 4-Thiazolecarboxylicacid, 2-(5-bromo-2-thienyl)-, ethyl ester. It belongs to the product category of Thiazole. In addition, the molecular weight is 318.21.

Physical properties of Ethyl 2-(5-bromo-2-thienyl)-1,3-thiazole-4-carboxylate are: (1)ACD/LogP: 4.404; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.40; (4)ACD/LogD (pH 7.4): 4.40; (5)ACD/BCF (pH 5.5): 1309.62; (6)ACD/BCF (pH 7.4): 1309.62; (7)ACD/KOC (pH 5.5): 5927.21; (8)ACD/KOC (pH 7.4): 5927.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 95.67 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 69.801 cm3; (15)Molar Volume: 197.485 cm3; (16)Polarizability: 27.671×10-24cm3; (17)Surface Tension: 54.36 dyne/cm; (18)Density: 1.611 g/cm3; (19)Flash Point: 206.639 °C; (20)Enthalpy of Vaporization: 67.155 kJ/mol; (21)Boiling Point: 418.066 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2sc(c1nc(cs1)C(=O)OCC)cc2
(2)Std. InChI: InChI=1S/C10H8BrNO2S2/c1-2-14-10(13)6-5-15-9(12-6)7-3-4-8(11)16-7/h3-5H,2H2,1H3
(3)Std. InChIKey: UQDNCYJCQLXMOK-UHFFFAOYSA-N