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CAS No.: | 91252-54-9 |
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Name: | ETHYL 5-TERT-BUTYLISOXAZOLE-3-CARBOXYLATE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C10H15NO3 |
Molecular Weight: | 197.234 |
Synonyms: | Ethyl 5-tert-butylisoxazole-3-carboxylate;3-Isoxazolecarboxylicacid, 5-tert-butyl-, ethyl ester (7CI); |
Density: | 1.057g/cm3 |
Boiling Point: | 279.5 °C at 760 mmHg |
Flash Point: | 122.8 °C |
Hazard Symbols: | Xi |
PSA: | 52.33000 |
LogP: | 2.14880 |
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The 3-Isoxazolecarboxylicacid, 5-(1,1-dimethylethyl)-, ethyl ester, with CAS registry number 91252-54-9, belongs to the following product category: Heterocycles series. It has the systematic name of ethyl 5-tert-butylisoxazole-3-carboxylate. And the chemical formula of this chemical is C10H15NO3.
Physical properties of 3-Isoxazolecarboxylicacid, 5-(1,1-dimethylethyl)-, ethyl ester: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 31.68; (6)ACD/BCF (pH 7.4): 31.68; (7)ACD/KOC (pH 5.5): 412.93; (8)ACD/KOC (pH 7.4): 412.93; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 51.43 cm3; (15)Molar Volume: 186.5 cm3; (16)Polarizability: 20.39×10-24cm3; (17)Surface Tension: 33.2 dyne/cm; (18)Density: 1.057 g/cm3; (19)Flash Point: 122.8 °C; (20)Enthalpy of Vaporization: 51.81 kJ/mol; (21)Boiling Point: 279.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00401 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1cc(no1)C(=O)OCC
(2)InChI: InChI=1/C10H15NO3/c1-5-13-9(12)7-6-8(14-11-7)10(2,3)4/h6H,5H2,1-4H3
(3)InChIKey: FDLIJPQDQLVOMY-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C10H15NO3/c1-5-13-9(12)7-6-8(14-11-7)10(2,3)4/h6H,5H2,1-4H3
(5)Std. InChIKey: FDLIJPQDQLVOMY-UHFFFAOYSA-N