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| Name |
4-Isoxazolecarboxylic acid, 5-hydroxy-, ethyl ester (9CI) |
EINECS | N/A |
| CAS No. | 500348-26-5 | Density | 1.328 g/cm3 |
| PSA | 72.56000 | LogP | 0.55690 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C6H7NO4 | Boiling Point | 252.1 °C at 760 mmHg |
| Molecular Weight | 157.12408 | Flash Point | 106.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Isoxazolecarboxylic acid, 5-hydroxy-, ethyl ester;5-Hydroxy-4-isoxazolecarboxylic acid ethyl ester;ethyl 5-hydroxyisoxazole-4-carboxylate;Ethyl 5-hydroxy-1,2-oxazole-4-carboxylate; |
4-Isoxazolecarboxylic acid, 5-hydroxy-, ethyl ester (9CI) Specification
The 4-Isoxazolecarboxylic acid, 5-hydroxy-, ethyl ester (9CI), with the CAS registry number 500348-26-5, has the systematic name of ethyl 5-hydroxyisoxazole-4-carboxylate. It belongs to the following product categories: Oxazole; Carboxylicester; Alcohol. And the molecular formula of the chemical is C6H7NO4.
The characteristics of 4-Isoxazolecarboxylic acid, 5-hydroxy-, ethyl ester (9CI) are as followings: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)#H bond acceptors: 5; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 72.56 Å2; (8)Index of Refraction: 1.502; (9)Molar Refractivity: 34.93 cm3; (10)Molar Volume: 118.2 cm3; (11)Polarizability: 13.84×10-24cm3; (12)Surface Tension: 50.3 dyne/cm; (13)Density: 1.328 g/cm3; (14)Flash Point: 106.2 °C; (15)Enthalpy of Vaporization: 50.92 kJ/mol; (16)Boiling Point: 252.1 °C at 760 mmHg; (17)Vapour Pressure: 0.0124 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1oncc1C(=O)OCC
(2)InChI: InChI=1/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3,9H,2H2,1H3
(3)InChIKey: NLSRQXPNVWEMFC-UHFFFAOYAL
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