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| CAS No.: | 300-87-8 |
|---|---|
| Name: | 3,5-Dimethylisoxazole |
| Article Data: | 43 |
| Molecular Structure: | |
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| Formula: | C5H7NO |
| Molecular Weight: | 97.1167 |
| Synonyms: | NSC 40798;U 21221; |
| EINECS: | 206-100-2 |
| Density: | 0.99 g/cm3 |
| Melting Point: | -14℃ |
| Boiling Point: | 144.1 °C at 760 mmHg |
| Flash Point: | 31.1 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colourless to pale yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 10-20/21/22 |
| Safety: | 16-36 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 26.03000 |
| LogP: | 1.29140 |
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Specification
The IUPAC name of 3,5-Dimethylisoxazole is 3,5-dimethyl-1,2-oxazole. With the CAS registry number 300-87-8, it is also named as 3,5-Dwumetyloizoksazolu. The product's categories are oxazole & isoxazole; API intermediates; building blocks; heterocyclic building blocks; isoxazoles. It is clear colourless to pale yellow liquid which is insoluble in water. When heated to decomposition it emits toxic vapors of NOx.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3.39; (6)ACD/BCF (pH 7.4): 3.39; (7)ACD/KOC (pH 5.5): 83.38; (8)ACD/KOC (pH 7.4): 83.38; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.449; (13)Molar Refractivity: 26.29 cm3; (14)Molar Volume: 98 cm3; (15)Polarizability: 10.42×10-24 cm3; (16)Surface Tension: 30.7 dyne/cm; (17)Enthalpy of Vaporization: 36.55 kJ/mol; (18)Vapour Pressure: 6.51 mmHg at 25°C; (19)Exact Mass: 97.052764; (20)MonoIsotopic Mass: 97.052764; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 7; (23)Complexity: 65.1.
Preparation of 3,5-Dimethylisoxazole: It can be obtained by 1-(3,5-dimethyl-4,5-dihydro-isoxazol-5-yl)-3-phenyl-urea. This reaction needs reagent H2SO4 and solvent methanol. The reaction time is 3 hours. The yield is 90%.
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Uses of 3,5-Dimethylisoxazole: It can react with formaldehyde to get 4-chloromethyl-3,5-dimethyl-isoxazole. This reaction needs reagent ZnCl2, CCl4 and HCl.
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When you are using this chemical, please be cautious about it as the following:
It is flammable, so it should be kept away from sources of ignition. And this chemical is harmful by inhalation, in contact with skin and if swallowed. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:n1oc(cc1C)C
2. InChI:InChI=1/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
3. InChIKey:FICAQKBMCKEFDI-UHFFFAOYAF
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 880mg/kg (880mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Dissertationes Pharmaceuticae et Pharmacologicae. Vol. 18, Pg. 19, 1966. |