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CAS No.: | 51802-42-7 |
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Name: | 2-PROPYL-1H-IMIDAZOLE-4,5-DICARBONITRILE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C8H8N4 |
Molecular Weight: | 160.178 |
Synonyms: | 2-Propylimidazole-4,5-dicarbonitrile;2-Propyl-1H-imidazole-4,5-dicarbonitrile; |
Density: | 1.21 g/cm3 |
Melting Point: | 141-143 °C |
Boiling Point: | 485.1 °C at 760 mmHg |
Flash Point: | 152.5 °C |
Hazard Symbols: | Xi |
PSA: | 76.26000 |
LogP: | 1.10556 |
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The 1H-Imidazole-4,5-dicarbonitrile,2-propyl-, with the CAS registry number 51802-42-7, has the systematic name of 2-propyl-1H-imidazole-4,5-dicarbonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H8N4.
The characteristics of 1H-Imidazole-4,5-dicarbonitrile,2-propyl- are as followings: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): -2.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.98; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 65.4 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 41.49 cm3; (15)Molar Volume: 131.5 cm3; (16)Polarizability: 16.45×10-24cm3; (17)Surface Tension: 66.7 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 152.5 °C; (20)Enthalpy of Vaporization: 75.06 kJ/mol; (21)Boiling Point: 485.1 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1nc(nc1C#N)CCC
(2)InChI: InChI=1/C8H8N4/c1-2-3-8-11-6(4-9)7(5-10)12-8/h2-3H2,1H3,(H,11,12)
(3)InChIKey: ZPMNPYFFJQWLLV-UHFFFAOYAZ