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| CAS No.: | 68776-57-8 |
|---|---|
| Name: | ISOXAZOLE-3-CARBONITRILE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C4H2N2O |
| Molecular Weight: | 94.07 |
| Synonyms: | Isoxazole-3-carbonitrile; |
| Density: | 1.25 g/cm3 |
| Boiling Point: | 226.8 °C at 760 mmHg |
| Flash Point: | 91 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 49.82000 |
| LogP: | 0.54628 |
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- Total:26 Page 1 of 1 1
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Specification
The CAS register number of Isoxazole-3-carbonitrile is 68776-57-8. It also can be called as 3-Isoxazolecarbonitrile and the systematic name about this chemical is 1,2-oxazole-3-carbonitrile. It belongs to the Isoxazole.
Physical properties about Isoxazole-3-carbonitrile are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 13; (4) ACD/KOC (pH 7.4): 13; (5)#H bond acceptors: 3; (6)Polar Surface Area: 49.82Å2; (7)Index of Refraction: 1.489; (8)Molar Refractivity: 21.6 cm3; (9)Molar Volume: 74.7 cm3; (10)Polarizability: 8.56x10-24cm3; (11)Surface Tension: 55.1 dyne/cm; (12)Enthalpy of Vaporization: 46.34 kJ/mol; (13)Boiling Point: 226.8 °C at 760 mmHg; (14)Vapour Pressure: 0.0801 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccon1
(2)InChI: InChI=1/C4H2N2O/c5-3-4-1-2-7-6-4/h1-2H
(3)InChIKey: QUBXULZTCLXFRV-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C4H2N2O/c5-3-4-1-2-7-6-4/h1-2H
(5)Std. InChIKey: QUBXULZTCLXFRV-UHFFFAOYSA-N