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CAS No.: | 618383-47-4 |
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Name: | 3-(4-METHOXYPHENYL)-5-ISOXAZOLECARBOXYLIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C11H9NO4 |
Molecular Weight: | 219.19 |
Synonyms: | 3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid; |
Density: | 1.31 g/cm3 |
Melting Point: | 223-225 °C |
Boiling Point: | 461.108 °C at 760 mmHg |
Flash Point: | 232.67 °C |
Hazard Symbols: | Xi |
PSA: | 72.56000 |
LogP: | 2.04840 |
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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