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5-Isoxazolecarboxylicacid, 3-(4-methoxyphenyl)-

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Name

5-Isoxazolecarboxylicacid, 3-(4-methoxyphenyl)-

EINECS N/A
CAS No. 618383-47-4 Density 1.31 g/cm3
PSA 72.56000 LogP 2.04840
Solubility N/A Melting Point 223-225 °C
Formula C11H9NO4 Boiling Point 461.108 °C at 760 mmHg
Molecular Weight 219.19 Flash Point 232.67 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 618383-47-4 (3-(4-METHOXYPHENYL)-5-ISOXAZOLECARBOXYLIC ACID) Hazard Symbols IrritantXi
Synonyms

3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid;

Article Data 4

5-Isoxazolecarboxylicacid, 3-(4-methoxyphenyl)- Specification

The 5-Isoxazolecarboxylicacid, 3-(4-methoxyphenyl)-, with the CAS registry number of 618383-47-4, is also known as 3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid and AKOS B024785. It belongs to the product category of API Intermediates. This chemical's molecular formula is C11H9NO4 and molecular weight is 219.19. What's more, its IUPAC name is 3-(4-Methoxyphenyl)-1, 2-oxazole-5-carboxylic acid.

Physical properties about 5-Isoxazolecarboxylicacid, 3-(4-methoxyphenyl)- are: (1)ACD/LogP: 2.87; (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): 1.095; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 72.56 Å2; (11)Index of Refraction: 1.57; (12)Molar Refractivity: 54.844 cm3; (13)Molar Volume: 167.268 cm3; (14)Polarizability: 21.742×10-24 cm3; (15)Surface Tension: 51.255 dyne/cm; (16)Density: 1.31 g/cm3; (17)Flash Point: 232.67 °C; (18)Enthalpy of Vaporization: 76.064 kJ/mol; (19)Boiling Point: 461.108 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C; (21)Melting Point: 223-225 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: COc1ccc(cc1)c2cc(on2)C(=O)O
(2) InChI: InChI=1/C11H9NO4/c1-15-8-4-2-7(3-5-8)9-6-10(11(13)14)16-12-9/h2-6H,1H3,(H,13,14)
(3) InChIKey: WEFMAZCRNQZFAY-UHFFFAOYAB

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