-
Name
2-(4-Hydroxy-3-nitrophenyl)-4-methyl-5-thiazolecarboxylic acid ethyl ester
- EINECS
- CAS No. 144060-67-3
- Article Data2
- CAS DataBase
- Density 1.412 g/cm3
- Solubility
- Melting Point
- Formula C13H12N2O5S
- Boiling Point 453.044 °C at 760 mmHg
- Molecular Weight 308.315
- Flash Point 227.793 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-(4-Hydroxy-3-nitrophenyl)-4-methyl-5-thiazolecarboxylic acid ethyl ester;Ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-5-thiazolecarbonate;Ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methylthiazole-5-carboxylate
- PSA 133.48000
- LogP 3.43220
Ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-5-thiazolecarbonate Specification
The Ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-5-thiazolecarbonate, with CAS registry number 144060-67-3, has the systematic name of ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate. Besides this, it is also called 2-(4-Hydroxy-3-nitrophenyl)-4-methyl-5-thiazolecarboxylic acid ethyl ester. And the chemical formula of this chemical is C13H12N2O5S.
Physical properties of Ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-5-thiazolecarbonate: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 426.43; (6)ACD/BCF (pH 7.4): 9.95; (7)ACD/KOC (pH 5.5): 2082.59; (8)ACD/KOC (pH 7.4): 48.58; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 133.48 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 76.97 cm3; (15)Molar Volume: 218.3 cm3; (16)Polarizability: 30.51×10-24cm3; (17)Surface Tension: 61.1 dyne/cm; (18)Density: 1.411 g/cm3; (19)Flash Point: 227.8 °C; (20)Enthalpy of Vaporization: 73.97 kJ/mol; (21)Boiling Point: 453 °C at 760 mmHg; (22)Vapour Pressure: 7.95E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c1cc(ccc1O)c2nc(C)c(s2)C(=O)OCC
(2)InChI: InChI=1/C13H12N2O5S/c1-3-20-13(17)11-7(2)14-12(21-11)8-4-5-10(16)9(6-8)15(18)19/h4-6,16H,3H2,1-2H3
(3)InChIKey: IGVKTGODUOAVBZ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C13H12N2O5S/c1-3-20-13(17)11-7(2)14-12(21-11)8-4-5-10(16)9(6-8)15(18)19/h4-6,16H,3H2,1-2H3
(5)Std. InChIKey: IGVKTGODUOAVBZ-UHFFFAOYSA-N
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