Name: 3-(4-FLUORO-PHENYL)-5-METHYL-ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
SKU: 954230-39-8

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Basic Information

Molecular Structure:
CAS No.:	954230-39-8
Name:	3-(4-FLUORO-PHENYL)-5-METHYL-ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Article Data:	7

Formula:	C₁₃H₁₂FNO₃
Molecular Weight:	249.242
Synonyms:	3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylicacid ethyl ester;
Density:	1.212 g/cm³
Melting Point:	58-59℃
Boiling Point:	370.5 °C at 760 mmHg
Flash Point:	177.9 °C
Hazard Symbols:	Xi
Risk Codes:	41
Safety:	26-39
PSA:	52.33000
LogP:	2.96580

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Specification

The 4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl-, ethyl ester, with the CAS registry number 954230-39-8, is also known as 3-(4-Fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid ethyl ester. It belongs to the product category of Heterocycles Series. This chemical's molecular formula is C₁₃H₁₂FNO₃ and molecular weight is 249.2377. What's more, its systematic name is called Ethyl 3-(4-fluorophenyl)-5-methylisoxazole-4-carboxylate.

Physical properties about the 4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl-, ethyl ester are: (1) ACD/LogP: 2.29; (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): 32.1; (6) ACD/BCF (pH 7.4): 32.1; (7) ACD/KOC (pH 5.5): 416.83; (8) ACD/KOC (pH 7.4): 416.83; (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: 1.519; (14) Molar Refractivity: 62.46 cm³; (15) Molar Volume: 205.6 cm³; (16) Polarizability: 24.76×10^-24 cm³; (17) Surface Tension: 40.3 dyne/cm; (18) Density: 1.212 g/cm³; (19) Flash Point: 177.9 °C; (20) Enthalpy of Vaporization: 61.74 kJ/mol; (21) Boiling Point: 370.5 °C at 760 mmHg; (22) Vapour Pressure: 1.1E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c2c(C)onc2c1ccc(F)cc1
(2) InChI: InChI=1/C13H12FNO3/c1-3-17-13(16)11-8(2)18-15-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3
(3) InChIKey: QQZTUBJEZZHCKF-UHFFFAOYAR