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| CAS No.: | 23996-53-4 |
|---|---|
| Name: | N-(2-CYANOETHYL)-IMIDAZOLE |
| Article Data: | 52 |
| Molecular Structure: | |
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| Formula: | C6H7N3 |
| Molecular Weight: | 121.142 |
| Synonyms: | Imidazole-1-propionitrile(8CI);1-(2-Cyanoethyl)imidazole;1-Cyanoethylimidazole; |
| EINECS: | 607-301-1 |
| Density: | 1.07 g/cm3 |
| Melting Point: | 35-36 °C |
| Boiling Point: | 349 °C at 760 mmHg |
| Flash Point: | 164.9 °C |
| PSA: | 41.61000 |
| LogP: | 0.79678 |
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- Total:23 Page 1 of 1 1
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Specification
The 1H-Imidazole-1-propanenitrile, with the CAS registry number 23996-53-4, is also known as 3-(1H-Imidazol-1-yl)propanenitrile. It belongs to the product category of Aminetertiary. This chemical's molecular formula is C6H7N3 and molecular weight is 121.13988. Its IUPAC name is called 3-imidazol-1-ylpropanenitrile.
Physical properties of 1H-Imidazole-1-propanenitrile: (1)ACD/LogP: -0.57; (2)ACD/LogD (pH 5.5): -1.64; (3)ACD/LogD (pH 7.4): -0.62; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 10.28; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.562; (11)Molar Refractivity: 36.56 cm3; (12)Molar Volume: 112.6 cm3; (13)Surface Tension: 45.3 dyne/cm; (14)Density: 1.07 g/cm3; (15)Flash Point: 164.9 °C; (16)Enthalpy of Vaporization: 59.35 kJ/mol; (17)Boiling Point: 349 °C at 760 mmHg; (18)Vapour Pressure: 4.83E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CN(C=N1)CCC#N
(2)InChI: InChI=1S/C6H7N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1,4H2
(3)InChIKey: XEQIISVRKIKCLQ-UHFFFAOYSA-N