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| CAS No.: | 40805-79-6 |
|---|---|
| Name: | 5-CYANOPYRIMIDINE |
| Molecular Structure: | |
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| Formula: | C5H3N3 |
| Molecular Weight: | 105.1 |
| Synonyms: | 5-Cyanopyrimidine; |
| Density: | 1.226 g/cm3 |
| Melting Point: | 83.5-84 °C(Solv: ethanol (64-17-5)) |
| Boiling Point: | 237.641 °C at 760 mmHg |
| Flash Point: | 93.784 °C |
| Risk Codes: | 36 |
| Safety: | 26-24/25 |
| PSA: | 49.57000 |
| LogP: | 0.34828 |
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Specification
The 5-Cyanopyrimidine, with CAS registry number 40805-79-6, belongs to the following product category: Pyrimidine. Its systematic name and its IUPAC name are the same, which is pyrimidine-5-carbonitrile. And the chemical formula of this chemical is C5H3N3.
Physical properties of 5-Cyanopyrimidine: (1)ACD/LogP: -0.50; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 49.57 Å2; (7)Index of Refraction: 1.541; (8)Molar Refractivity: 26.917 cm3; (9)Molar Volume: 85.713 cm3; (10)Polarizability: 10.671×|10-24cm3; (11)Surface Tension: 65.802 dyne/cm; (12)Enthalpy of Vaporization: 47.447 kJ/mol; (13)Vapour Pressure: 0.044 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cncnc1
(2)InChI: InChI=1/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H
(3)InChIKey: XVIAPHVAGFEFFN-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H
(5)Std. InChIKey: XVIAPHVAGFEFFN-UHFFFAOYSA-N