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| CAS No.: | 18502-05-1 |
|---|---|
| Name: | 4(5)-CYANOMETHYLIMIDAZOLE |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C5H5N3 |
| Molecular Weight: | 107.115 |
| Synonyms: | 1H-Imidazole-4-acetonitrile(9CI);Imidazole-4-acetonitrile (6CI,7CI,8CI);(1H-Imidazol-4-yl)acetonitrile;(1H-Imidazol-5-yl)acetonitrile;4(5)-(Cyanomethyl)imidazole;4-(Cyanomethyl)imidazole;4-Cyanomethyl-1H-imidazole;5-(Cyanomethyl)imidazole;Imidazol-4-ylacetonitrile; |
| Density: | 1.228 g/cm3 |
| Melting Point: | 142 °C |
| Boiling Point: | 393.6 °C at 760 mmHg |
| Flash Point: | 132.1 °C |
| Solubility: | Insoluble in water. |
| Hazard Symbols: | Xn |
| Risk Codes: | 20/21/22 |
| Safety: | 22-36/37/39 |
| PSA: | 52.47000 |
| LogP: | 0.47578 |
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Specification
The 1H-Imidazole-5-acetonitrile, with the CAS registry number 18502-05-1, is also known as 4(5)-Cyanomethylimidazole. This chemical's molecular formula is C5H5N3 and molecular weight is 107.11. Its systematic name is called 1H-imidazol-5-ylacetonitrile.
Physical properties of 1H-Imidazole-5-acetonitrile: (1)ACD/LogP: -0.93; (2)ACD/LogD (pH 5.5): -1.74; (3)ACD/LogD (pH 7.4): -0.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.15; (7)ACD/KOC (pH 7.4): 6.95; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.561; (12)Molar Refractivity: 28.24 cm3; (13)Molar Volume: 87.1 cm3; (14)Surface Tension: 63.3 dyne/cm; (15)Density: 1.228 g/cm3; (16)Flash Point: 132.1 °C; (17)Enthalpy of Vaporization: 64.35 kJ/mol; (18)Boiling Point: 393.6 °C at 760 mmHg; (19)Vapour Pressure: 2.1E-06 mmHg at 25°C.
Uses of 1H-Imidazole-5-acetonitrile: it can be used to produce 2-(1H-imidazol-4-yl)-3-phenyl-acrylonitrile at Ambient temperature. This reaction will need reagent 5N NaOH and solvent methanol with reaction time of 24 hours. The yield is about 77%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. You should not breathe its dust. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cncn1
(2)InChI: InChI=1/C5H5N3/c6-2-1-5-3-7-4-8-5/h3-4H,1H2,(H,7,8)
(3)InChIKey: DQZBHUXBFNBJLX-UHFFFAOYAF