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| CAS No.: | 52320-59-9 |
|---|---|
| Name: | 5-ETHYL-ISOXAZOLE-3-CARBOXYLIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H7NO3 |
| Molecular Weight: | 141.126 |
| Synonyms: | 5-Ethyl-3-isoxazolecarboxylicacid; |
| Density: | 1.273 g/cm3 |
| Boiling Point: | 316.1 °C at 760 mmHg |
| Flash Point: | 145 °C |
| PSA: | 63.33000 |
| LogP: | 0.93520 |
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- Total:29 Page 1 of 1 1
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Specification
This chemical is called 3-Isoxazolecarboxylicacid, 5-ethyl-, and its IUPAC name is 5-ethyl-1,2-oxazole-3-carboxylic acid. With the molecular formula of C6H7NO3, its molecular weight is 141.12. The CAS registry number of this chemical is 52320-59-9. Additionally, this chemical can also be named as 5-Ethylisoxazole-3-carboxylic acid.
Other characteristics of the 3-Isoxazolecarboxylicacid, 5-ethyl- can be summarised as followings: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -1.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 33.12 cm3; (15)Molar Volume: 110.7 cm3; (16)Polarizability: 13.13×10-24cm3; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.273 g/cm3; (19)Flash Point: 145 °C; (20)Enthalpy of Vaporization: 58.85 kJ/mol; (21)Boiling Point: 316.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000176 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1noc(c1)CC
(2)InChI: InChI=1/C6H7NO3/c1-2-4-3-5(6(8)9)7-10-4/h3H,2H2,1H3,(H,8,9)
(3)InChIKey: TULZZUANLRGWPM-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C6H7NO3/c1-2-4-3-5(6(8)9)7-10-4/h3H,2H2,1H3,(H,8,9)
(5)Std. InChIKey: TULZZUANLRGWPM-UHFFFAOYSA-N