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4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl-, ethyl ester

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Name

4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl-, ethyl ester

EINECS N/A
CAS No. 954230-39-8 Density 1.212 g/cm3
PSA 52.33000 LogP 2.96580
Solubility N/A Melting Point 58-59℃
Formula C13H12FNO3 Boiling Point 370.5 °C at 760 mmHg
Molecular Weight 249.242 Flash Point 177.9 °C
Transport Information N/A Appearance N/A
Safety 26-39 Risk Codes 41
Molecular Structure Molecular Structure of 954230-39-8 (3-(4-FLUORO-PHENYL)-5-METHYL-ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER) Hazard Symbols Xi
Synonyms

3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylicacid ethyl ester;

Article Data 7

4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl-, ethyl ester 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

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