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| CAS No.: | 36289-36-8 |
|---|---|
| Name: | 1-CYANOIMIDAZOLE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C4H3N3 |
| Molecular Weight: | 93.0879 |
| Synonyms: | Imidazole-1-carbonitrile(6CI);1-Cyano-1H-imidazole;1-Cyanoimidazole;N-Cyanoimidazole; |
| Density: | 1.16 g/cm3 |
| Melting Point: | 59.5-60.5 °C |
| Boiling Point: | 217.3 °C at 760 mmHg |
| Flash Point: | 85.2 °C |
| Appearance: | White Crystalline Solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 41.61000 |
| LogP: | 0.21228 |
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- Total:18 Page 1 of 1 1
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Specification
The 1H-Imidazole-1-carbonitrile, with the CAS registry number 36289-36-8, has the IUPAC name of imidazole-1-carbonitrile. It is a kind of white crystalline solid, and belongs to the following product categories: Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Miscellaneous Reagents; Heterocycles. And the molecular formula of the chemical is C4H3N3. What's more, it has been examined as a ligand and as a pseudo-cyanide.
The characteristics of 1H-Imidazole-1-carbonitrile are as followings: (1)ACD/LogP: -0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.96; (8)ACD/KOC (pH 7.4): 14.96; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 27.35 cm3; (15)Molar Volume: 80.2 cm3; (16)Polarizability: 10.84×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 85.2 °C; (20)Enthalpy of Vaporization: 45.37 kJ/mol; (21)Boiling Point: 217.3 °C at 760 mmHg; (22)Vapour Pressure: 0.134 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cn1ccnc1
(2)InChI: InChI=1/C4H3N3/c5-3-7-2-1-6-4-7/h1-2,4H
(3)InChIKey: SLPWXZZHNSOZPX-UHFFFAOYAP