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| CAS No.: | 79836-78-5 |
|---|---|
| Name: | Ethyl 2-methylthiazole-5-carboxylate |
| Molecular Structure: | |
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| Formula: | C7H9NO2S |
| Molecular Weight: | 171.22 |
| Synonyms: | 2-Methyl-1,3-thiazole-5-carboxylicacid ethyl ester;2-Methyl-5-ethoxycarbonylthiazole;Ethyl 2-methyl-1,3-thiazole-5-carboxylate; |
| Density: | 1.199 g/cm3 |
| Boiling Point: | 242.127 °C at 760 mmHg |
| Flash Point: | 100.235 °C |
| Appearance: | colorless or pale yellow liquid |
| PSA: | 67.43000 |
| LogP: | 1.62820 |
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Specification
The IUPAC name of Ethyl 2-methylthiazole-5-carboxylate is ethyl 2-methyl-1,3-thiazole-5-carboxylate. With the CAS registry number 79836-78-5, it is also named as 2-Methylthiazole-5-carboxylic acid ethyl ester. The product's categories are Thiazole series; Esters; Thiazoles, Isothiazoles & Benzothiazoles; Thiazole; Thiazoles, Isothiazoles & Benzothiazoles; Building Blocks. In addition, its molecular formula is C7H9NO2S and its molecular weight is 171.22. Besides, this chemical is colorless or pale yellow liquid which should be stored in sealed container in dark, cool and dry place away from oxidizing agents.
The other characteristics of Ethyl 2-methylthiazole-5-carboxylate can be summarized as: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 179; (8)ACD/KOC (pH 7.4): 179; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 43.959 cm3; (15)Molar Volume: 142.811 cm3; (16)Polarizability: 17.427×10-24cm3; (17)Surface Tension: 43.546 dyne/cm; (18)Density: 1.199 g/cm3; (19)Flash Point: 100.235 °C; (20)Enthalpy of Vaporization: 47.91 kJ/mol; (21)Boiling Point: 242.127 °C at 760 mmHg; (22)Vapour Pressure: 0.035 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC)c1cnc(C)s1
(2)InChI: InChI=1/C7H9NO2S/c1-3-10-7(9)6-4-8-5(2)11-6/h4H,3H2,1-2H3
(3)InChIKey: ORCQTMZHDQSNOJ-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-8-5(2)11-6/h4H,3H2,1-2H3
(5)Std. InChIKey: ORCQTMZHDQSNOJ-UHFFFAOYSA-N