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| CAS No.: | 4897-22-7 |
|---|---|
| Name: | 5-CHLORO-1-ETHYL-2-METHYLIMIDAZOLE |
| Molecular Structure: | |
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| Formula: | C6H9ClN2 |
| Molecular Weight: | 144.604 |
| Synonyms: | 5-Chloro-1-ethyl-2-methyl-1H-imidazole; |
| EINECS: | 225-520-7 |
| Density: | 1.17 g/cm3 |
| Boiling Point: | 227.1°C at 760 mmHg |
| Flash Point: | 96.1°C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 17.82000 |
| LogP: | 1.86480 |
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Specification
The 5-Chloro-1-ethyl-2-methyl-imidazole with CAS registry number of 4897-22-7 belongs to the classes of ImidazolesBuilding Blocks; Halogenated Heterocycles; Heterocyclic Huilding Blocks; Imidazoles. In addition, the formula is C6H9ClN2 and the molecular weight is 144.6021.
Physical properties about this chemical are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.76; (7)ACD/KOC (pH 5.5): 16.2; (8)ACD/KOC (pH 7.4): 71.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 38.88 cm3; (15)Molar Volume: 123.4 cm3; (16)Polarizability: 15.41 ×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 96.1 °C; (20)Enthalpy of Vaporization: 44.48 kJ/mol; (21)Boiling Point: 227.1 °C at 760 mmHg; (22)Vapour Pressure: 0.119 mmHg at 25°C.
Preparation of 5-Chloro-1-ethyl-2-methyl-imidazole: it can be prepared by N,N'-diethyl-oxalamide. This reaction will need reagents PCl5 and POCl3. The yield is about 64%.
Uses of 5-chloro-1-ethyl-2-methyl-imidazole: it can be used to get 5-chloro-1-ethyl-2-methyl-4-nitro-1H-imidazole. This reaction needs reagents HNO3 and H2SO4. The yield is 82%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cnc(n1CC)C
(2)InChI: InChI=1/C6H9ClN2/c1-3-9-5(2)8-4-6(9)7/h4H,3H2,1-2H3
(3)InChIKey: RHQYMLWGPGEEOU-UHFFFAOYAB