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CAS No.: | 17228-99-8 |
---|---|
Name: | 2-(4-METHYLPHENYL)-1,3-THIAZOLE-4-CARBOXYLIC ACID |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C11H9NO2S |
Molecular Weight: | 219.264 |
Synonyms: | 4-Thiazolecarboxylicacid, 2-p-tolyl- (7CI,8CI);2-(4-Methylphenyl)thiazole-4-carboxylic acid;2-p-Tolyl-4-thiazolecarboxylic acid; |
Density: | 1.319g/cm3 |
Melting Point: | 176-178°C |
Boiling Point: | 422.8 °C at 760 mmHg |
Flash Point: | 209.5 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 78.43000 |
LogP: | 2.81670 |
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The 4-Thiazolecarboxylicacid, 2-(4-methylphenyl)-, with CAS registry number 17228-99-8, has the systematic name of 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid. Besides this, it is also called 2-P-Tolyl-thiazole-4-carboxylic acid. And the chemical formula of this chemical is C11H9NO2S.
Physical properties of 4-Thiazolecarboxylicacid, 2-(4-methylphenyl)-: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 2.01; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.16; (8)ACD/KOC (pH 7.4): 1.34; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 59.07 cm3; (15)Molar Volume: 166.2 cm3; (16)Polarizability: 23.41×10-24cm3; (17)Surface Tension: 57.4 dyne/cm; (18)Density: 1.319 g/cm3; (19)Flash Point: 209.5 °C; (20)Enthalpy of Vaporization: 71.37 kJ/mol; (21)Boiling Point: 422.8 °C at 760 mmHg; (22)Vapour Pressure: 6.66E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nc(sc1)c2ccc(cc2)C
(2)InChI: InChI=1/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
(3)InChIKey: MTVWIZYQYPRZGZ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
(5)Std. InChIKey: MTVWIZYQYPRZGZ-UHFFFAOYSA-N