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| CAS No.: | 68776-58-9 |
|---|---|
| Name: | 4-CYANOISOXAZOLE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C4H2N2O |
| Molecular Weight: | 94.0727 |
| Synonyms: | 4-Cyanoisoxazole;1,2-Oxazole-4-carbonitrile;Isoxazole-4-carbonitrile; |
| Density: | 1.258 g/cm3 |
| Boiling Point: | 226.841 °C at 760 mmHg |
| Flash Point: | 90.99 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 49.82000 |
| LogP: | 0.54628 |
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Specification
The 4-Isoxazolecarbonitrile, with the CAS registry number 68776-58-9, is also known as 1,2-Oxazole-4-carbonitrile. This chemical's molecular formula is C4H2N2O and molecular weight is 94.07. What's more, its systematic name is Isoxazole-4-carbonitrile.
Physical properties of 4-Isoxazolecarbonitrile are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 13.369; (5)ACD/KOC (pH 7.4): 13.369; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 49.82 Å2; (10)Index of Refraction: 1.49; (11)Molar Refractivity: 21.602 cm3; (12)Molar Volume: 74.772 cm3; (13)Polarizability: 8.564×10-24 cm3; (14)Surface Tension: 55.197 dyne/cm; (15)Density: 1.258 g/cm3; (16)Flash Point: 90.99 °C; (17)Enthalpy of Vaporization: 46.339 kJ/mol; (18)Boiling Point: 226.841 °C at 760 mmHg; (19)Vapour Pressure: 0.08 mmHg at 25 °C.
Preparation: this chemical can be prepared by isoxazole-4-carbaldehyde oxime at 45 °C. This reaction will need reagent SOCl2 and solvent CH2Cl2 with the reaction time of 12 hours. The yield is about 88%.
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You can still convert the following datas into molecular structure:
(1)SMILES: c1c(con1)C#N
(2)InChI: InChI=1/C4H2N2O/c5-1-4-2-6-7-3-4/h2-3H
(3)InChIKey: ONJYXAHBSGPICV-UHFFFAOYAY