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| CAS No.: | 616-47-7 |
|---|---|
| Name: | 1-Methylimidazole |
| Molecular Structure: | |
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|
|
| Formula: | C4H6N2 |
| Molecular Weight: | 82.105 |
| Synonyms: | 1-Methyl imidazole;N-Methyl Imidazole;1H-imidazole, 1-methyl-;N-Methylimidazole; |
| EINECS: | 210-484-7 |
| Density: | 0.996 g/cm3 |
| Melting Point: | -60 °C(lit.) |
| Boiling Point: | 198.679 °C at 760 mmHg |
| Flash Point: | 92.222 °C |
| Solubility: | soluble in water |
| Appearance: | colorless transparent liquid |
| Hazard Symbols: |
 C, Xn, F
|
| Risk Codes: | 34-19-11-20/21/22 |
| Safety: | 26-45-1/2-36/37/39-16-33-29 |
| Transport Information: | UN 3267 8/PG 2 |
| PSA: | 17.82000 |
| LogP: | 0.42010 |
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Specification
The 1-Methylimidazole, with the CAS registry number 616-47-7, is also known as N-Methylimidazole. It belongs to the product categories of Imidazoles; Heterocyclic Compounds; Heterocycles; Metabolites & Impurities; Building Blocks; Heterocyclic Building Blocks; Carbonate dehydratase Enzyme Inhibitors by Enzyme; Histidinol dehydrogenase Building Blocks; A to; D to; Enzyme Inhibitors by Enzyme. Its EINECS number is 210-484-7. This chemical's molecular formula is C4H6N2 and molecular weight is 82.10. What's more, its systematic name is 1-Methyl-1H-imidazole. The product should be sealed and stored in containers with dry inert gas which are placed in cool and dry places. It is used as an intermediate for pharmaceuticals, textile auxiliaries, agrochemicals, dyes, pigments and other organic chemicals. It is also used in polyurethane manufacturing and epoxy resins as a curing agent.
Physical properties of 1-Methylimidazole are: (1)ACD/LogP: -0.094; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.86; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 11.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 25.25 cm3; (15)Molar Volume: 82.394 cm3; (16)Polarizability: 10.01×10-24cm3; (17)Surface Tension: 34.96 dyne/cm; (18)Density: 0.996 g/cm3; (19)Flash Point: 92.222 °C; (20)Enthalpy of Vaporization: 41.71 kJ/mol; (21)Boiling Point: 198.679 °C at 760 mmHg; (22)Vapour Pressure: 0.5 mmHg at 25°C.
Preparation: this chemical can be prepared by 1H-imidazole and iodomethane at the ambient temperature. This reaction will need reagent potassium tert-butoxide and solvent diethyl ether with the reaction time of 1 hour. This reaction will also need catalyst 18-crown-6. The yield is about 86%.
Uses of 1-Methylimidazole: it can be used to produce (1-methyl-1H-imidazol-2-yl)-methanol at the temperature of 100 °C. It will need reagent NaOH and solvent 1,2-dimethoxy-ethane with the reaction time of 48 hours. The yield is about 75%.
When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, so you should keep it away from sources of ignition - No smoking. It is harmful by inhalation, in contact with skin and if swallowed. It may form explosive peroxides and can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. You should keep it locked up and out of the reach of children. What's more, you should not empty it into drains. You need to take precautionary measures against static discharges. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Cn1ccnc1
(2)Std. InChI: InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
(3)Std. InChIKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 380mg/kg (380mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Toxicology and Applied Pharmacology. Vol. 14, Pg. 301, 1969. |
| mouse | LD50 | oral | 1400mg/kg (1400mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Toxicology and Applied Pharmacology. Vol. 14, Pg. 301, 1969. |