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CAS No.: | 80370-40-7 |
---|---|
Name: | ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C6H7NO3 |
Molecular Weight: | 141.126 |
Synonyms: | ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER;ETHYL 4-ISOXAZOLECARBOXYLIC ACID;4-Isoxazolecarboxylicacid,ethylester(9CI);Ethylisoxazole-4-carboxylate;4-Isoxazolecarboxylic acid ethyl ester;Ethyl isoxazole-4-carboxy... |
Density: | 1.177 g/cm3 |
Boiling Point: | 219.5 °C at 760 mmHg |
Flash Point: | 86.6 °C |
PSA: | 52.33000 |
LogP: | 0.85130 |
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The 4-Isoxazolecarboxylicacid, ethyl ester, with the CAS registry number 80370-40-7, is also known as 4-Isoxazolecarboxylicacid,ethylester(9CI). Its molecular formula is C6H7NO3 and its systematic name is ethyl isoxazole-4-carboxylate. Additionally, its product categories are Carboxylicester; Building Blocks; Ester; Isoxazole.
Other characteristics of the 4-Isoxazolecarboxylicacid, ethyl ester can be summarised as followings: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.65; (6)ACD/BCF (pH 7.4): 1.65; (7)ACD/KOC (pH 5.5): 49.82; (8)ACD/KOC (pH 7.4): 49.82; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 33.04 cm3; (15)Molar Volume: 119.8 cm3; (16)Polarizability: 13.1×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 86.6 °C; (20)Enthalpy of Vaporization: 45.59 kJ/mol; (21)Boiling Point: 219.5 °C at 760 mmHg; (22)Vapour Pressure: 0.119 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1conc1
2.InChI: InChI=1/C6H7NO3/c1-2-9-6(8)5-3-7-10-4-5/h3-4H,2H2,1H3
3.InChIKey: SNBLIYQEFSVZLK-UHFFFAOYAC