CAS No.51802-42-7,2-PROPYL-1H-IMIDAZOLE-4,5-DICARBONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51802-42-7
Name:	2-PROPYL-1H-IMIDAZOLE-4,5-DICARBONITRILE
Article Data:	7

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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Specification

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