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| CAS No.: | 14542-16-6 |
|---|---|
| Name: | 4-Methyl-1,3-thiazole-2-carboxylic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C5H5NO2S |
| Molecular Weight: | 143.166 |
| Synonyms: | 4-methyl-1,3-thiazole-2-carboxylic acid;2-thiazolecarboxylic acid, 4-methyl-; |
| Density: | 1.418 g/cm3 |
| Melting Point: | 99 °C |
| Boiling Point: | 317.135 °C at 760 mmHg |
| Flash Point: | 145.598 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 78.43000 |
| LogP: | 1.14970 |
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Specification
The 4-Methyl-1,3-thiazole-2-carboxylic acid, with the CAS registry number 14542-16-6, has the systematic name of 4-methyl-1,3-thiazole-2-carboxylic acid. It is a kind of Carboxylic Acids; Thiazoles, Isothiazoles & Benzothiazoles, and bleongs to the following product categories: Carboxylic Acids; Thiazoles, Isothiazoles & Benzothiazoles. And the molecular formula of this chemical is C5H5NO2S.
The physical properties of 4-Methyl-1,3-thiazole-2-carboxylic acid are as following: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.43 Å2; (11)Index of Refraction: 1.599; (12)Molar Refractivity: 34.483 cm3; (13)Molar Volume: 100.941 cm3; (14)Polarizability: 13.67×10-24cm3; (15)Surface Tension: 62.973 dyne/cm; (16)Density: 1.418 g/cm3; (17)Flash Point: 145.598 °C; (18)Enthalpy of Vaporization: 58.966 kJ/mol; (19)Boiling Point: 317.135 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1nc(C)cs1
(2)InChI: InChI=1/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)
(3)InChIKey: GNGDWDFLILPTKL-UHFFFAOYAE