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| CAS No.: | 17147-85-2 |
|---|---|
| Name: | 3-ETHYL-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID |
| Molecular Structure: | |
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|
|
| Formula: | C7H9NO3 |
| Molecular Weight: | 155.153 |
| Synonyms: | 3-Ethyl-5-methyl-4-isoxazolecarboxylicacid; |
| Density: | 1.22g/cm3 |
| Melting Point: | 121-125 °C |
| Boiling Point: | 293.9 °C at 760 mmHg |
| Flash Point: | 131.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 63.33000 |
| LogP: | 1.24360 |
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- Total:21 Page 1 of 1 1
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Specification
The 4-Isoxazolecarboxylicacid, 3-ethyl-5-methyl-, with CAS registry number 17147-85-2, belongs to the following product categories: (1)Oxazole; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Isoxazoles. It has the systematic name of 3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid. And the chemical formula of this chemical is C7H9NO3.
Physical properties of 4-Isoxazolecarboxylicacid, 3-ethyl-5-methyl-: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (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: 37.94 cm3; (15)Molar Volume: 127 cm3; (16)Polarizability: 15.04×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 131.5 °C; (20)Enthalpy of Vaporization: 56.34 kJ/mol; (21)Boiling Point: 293.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000764 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(onc1CC)C
(2)InChI: InChI=1/C7H9NO3/c1-3-5-6(7(9)10)4(2)11-8-5/h3H2,1-2H3,(H,9,10)
(3)InChIKey: RSWFHHWVFZWIMV-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H9NO3/c1-3-5-6(7(9)10)4(2)11-8-5/h3H2,1-2H3,(H,9,10)
(5)Std. InChIKey: RSWFHHWVFZWIMV-UHFFFAOYSA-N