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| CAS No.: | 68776-61-4 |
|---|---|
| Name: | Oxazole-5-carbonitrile |
| Molecular Structure: | |
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| Formula: | C4H2N2O |
| Molecular Weight: | 94.07 |
| Synonyms: | 1,3-Oxazole-5-carbonitrile; |
| Density: | 1.25 g/cm3 |
| Boiling Point: | 198.5 °C at 760 mmHg |
| Flash Point: | 73.9 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 49.82000 |
| LogP: | 0.54628 |
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- Total:22 Page 1 of 1 1
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Specification
The chemical with CAS registry number of 68776-61-4 is known as Oxazole-5-carbonitrile. The systematic name is 1,3-Oxazole-5-carbonitrile. In addition, the formula is C4H2N2O and the molecular weight is 94.07.
Physical properties about Oxazole-5-carbonitrile 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): 13.67; (5)ACD/KOC (pH 7.4): 13.67; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 49.82Å2; (10)Index of Refraction: 1.489; (11)Molar Refractivity: 21.6 cm3; (12)Molar Volume: 74.7 cm3; (13)Polarizability: 8.56×10-24cm3; (14)Surface Tension: 55.1 dyne/cm; (15)Density: 1.25 g/cm3; (16)Flash Point: 73.9 °C; (17)Enthalpy of Vaporization: 43.47 kJ/mol; (18)Boiling Point: 198.5 °C at 760 mmHg; (19)Vapour Pressure: 0.358 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: N#Cc1cnco1
2. InChI: InChI=1/C4H2N2O/c5-1-4-2-6-3-7-4/h2-3H
3. InChIKey: BSNIXNVMYNRRMG-UHFFFAOYAJ
4. Std. InChI: InChI=1S/C4H2N2O/c5-1-4-2-6-3-7-4/h2-3H
5. Std. InChIKey: BSNIXNVMYNRRMG-UHFFFAOYSA-N