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15166-81-1

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Basic Information
CAS No.: 15166-81-1
Name: ISOXAZOLE-4-CARBOXYLIC ACID METHYL ESTER
Molecular Structure:
Molecular Structure of 15166-81-1 (ISOXAZOLE-4-CARBOXYLIC ACID METHYL ESTER)
Formula: C5H5NO3
Molecular Weight: 127.1
Synonyms: Methyl 4-isoxazolecarboxylate;Methyl 1,2-oxazole-4-carboxylate;Methyl isoxazole-4-carboxylate;
Density: 1.23 g/cm3
Boiling Point: 203.883 °C at 760 mmHg
Flash Point: 77.106 °C
PSA: 52.33000
LogP: 0.46120
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Specification

The 4-Isoxazolecarboxylicacid, methyl ester with CAS registry number of 15166-81-1 is also known as Methyl isoxazole-4-carboxylate. The systematic name is Methyl 1,2-oxazole-4-carboxylate. In addition, the formula is C5H5NO3 and the molecular weight is 127.10.

Physical properties of 4-Isoxazolecarboxylicacid, methyl ester are: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 26; (6)ACD/KOC (pH 7.4): 26; (7)#H bond acceptors: 4; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 52.33 Å2; (11)Index of Refraction: 1.462; (12)Molar Refractivity: 28.417 cm3; (13)Molar Volume: 103.345 cm3; (14)Polarizability: 11.265×10-24cm3; (15)Surface Tension: 40.218 dyne/cm; (16)Density: 1.23 g/cm3; (17)Flash Point: 77.106 °C; (18)Enthalpy of Vaporization: 44.011 kJ/mol; (19)Boiling Point: 203.883 °C at 760 mmHg; (20)Vapour Pressure: 0.271 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1conc1
(2)InChI: InChI=1S/C5H5NO3/c1-8-5(7)4-2-6-9-3-4/h2-3H,1H3
(3)InChIKey: LBBXBTTYJMXYIA-UHFFFAOYSA-N