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Name |
2-Buthylimidazole |
EINECS | N/A |
CAS No. | 50790-93-7 | Density | 0.979 g/cm3 |
PSA | 28.68000 | LogP | 1.75230 |
Solubility | N/A | Melting Point |
52 °C |
Formula | C7H12N2 | Boiling Point | 279.3 °C at 760 mmHg |
Molecular Weight | 124.186 | Flash Point | 132.7 °C |
Transport Information | N/A | Appearance | white crystal powder |
Safety | Risk Codes | R36/37/38; R20/21/22 | |
Molecular Structure | Hazard Symbols | Xi,Xn | |
Synonyms |
2-Butyl-1H-imidazole;1H-imidazole, 2-butyl-; |
Article Data | 1 |
The CAS registry number of 2-Butylimidazole is also 50790-93-7. The IUPAC name is 2-butyl-1H-imidazole. In addition, the formula is C7H12N2 and the molecular weight is 110.157. It belongs to the class of Imidaxoles. It is a kind of white crystal powder.
Physical properties about this chemical are: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 7.4): 0.32; (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): 13.68; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 17.82 Å2; (12)Index of Refraction: 1.504; (13)Molar Refractivity: 37.59 cm3; (14)Molar Volume: 126.8 cm3; (15)Polarizability: 14.9 ×10-24cm3; (16)Surface Tension: 39.1 dyne/cm; (17)Density: 0.979 g/cm3; (18)Flash Point: 132.7 °C; (19)Enthalpy of Vaporization: 49.72 kJ/mol; (20)Boiling Point: 279.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00686 mmHg at 25°C.
Preparation of 2-Butylimidazole: it can be prepared by 2-butyl-4,5-dihydro-1H-imidazole. This reaction will need reagent BaMnO4 and solvent CH2Cl2. The reaction time is 22 hours by heating. The yield is about 76%.
Uses of 2-Butylimidazole: it can be used to get 4,5-dibromo-2-butyl-1H-imidazole. This reaction will need reagent Br2 and solvent CHCl3. The reaction time is 3 hours with ambient temperature and the yield is about 56%.
You can still convert the following datas into molecular structure:
(1)SMILES: n1ccnc1CCCC
(2)InChI: InChI=1/C7H12N2/c1-2-3-4-7-8-5-6-9-7/h5-6H,2-4H2,1H3,(H,8,9)
(3)InChIKey: SLLDUURXGMDOCY-UHFFFAOYAT