3-Isoxazolecarboxylicacid, 5-(1,1-dimethylethyl)-, ethyl ester supplier

Name
ETHYL 5-TERT-BUTYLISOXAZOLE-3-CARBOXYLATE
EINECS
CAS No. 91252-54-9
Article Data12
CAS DataBase
Density 1.057g/cm³
Solubility
Melting Point
Formula C₁₀H₁₅NO₃
Boiling Point 279.5 °C at 760 mmHg
Molecular Weight 197.234
Flash Point 122.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Ethyl 5-tert-butylisoxazole-3-carboxylate;3-Isoxazolecarboxylicacid, 5-tert-butyl-, ethyl ester (7CI);
PSA 52.33000
LogP 2.14880

3-Isoxazolecarboxylicacid, 5-(1,1-dimethylethyl)-, ethyl ester Specification

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

Product Name

ETHYL 5-TERT-BUTYLISOXAZOLE-3-CARBOXYLATE

3-Isoxazolecarboxylicacid, 5-(1,1-dimethylethyl)-, ethyl ester Specification

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