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| CAS No.: | 31301-46-9 |
|---|---|
| Name: | 3,5-DIMETHYL-4-ISOXAZOLECARBONITRILE |
| Molecular Structure: | |
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| Formula: | C6H6N2O |
| Molecular Weight: | 122.126 |
| Synonyms: | 4-Cyano-3,5-dimethylisoxazole;3,5-dimethylisoxazole-4-carbonitrile; |
| Density: | 1.13 g/cm3 |
| Melting Point: | 46 °C |
| Boiling Point: | 248.7 °C at 760 mmHg |
| Flash Point: | 104.2 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 49.82000 |
| LogP: | 1.16308 |
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Specification
The 4-Isoxazolecarbonitrile,3,5-dimethyl-, with the CAS registry number 31301-46-9, has the systematic name of 3,5-dimethylisoxazole-4-carbonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H6N2O.
The characteristics of 4-Isoxazolecarbonitrile,3,5-dimethyl- are as followings: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 1.26; (6)ACD/BCF (pH 7.4): 1.26; (7)ACD/KOC (pH 5.5): 41.18; (8)ACD/KOC (pH 7.4): 41.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 49.82 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 30.84 cm3; (15)Molar Volume: 107.1 cm3; (16)Polarizability: 12.22×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 104.2 °C; (20)Enthalpy of Vaporization: 48.59 kJ/mol; (21)Boiling Point: 248.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0239 mmHg at 25°C.
Uses of 4-Isoxazolecarbonitrile,3,5-dimethyl-: It can react with 3-methylmagnesium iodide to produce 1-(3,5-dimethyl-isoxazol-4-yl)-ethanone. This reaction will need menstruum diethyl ether. The reaction time is 4 hours with temperature of 35°C, and the yield is about 75%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1c(onc1C)C
(2)InChI: InChI=1/C6H6N2O/c1-4-6(3-7)5(2)9-8-4/h1-2H3
(3)InChIKey: NBLIVFMKDQOTHN-UHFFFAOYAW