2-Isopropylimidazole CAS#: 36947-68-9; ChemWhat Code: 379944
Identification
| Product Name | 2-Isopropylimidazole |
| IUPAC Name | 2-propan-2-yl-1H-imidazole |
| Molecular Structure |  |
| CAS Registry Number | 36947-68-9 |
| EINECS Number | 253-286-6 |
| MDL Number | MFCD00014486 |
| Beilstein Registry Number | No data available |
| Synonyms | 2-Isopropylimidazole |
| Molecular Formula | C6H10N2 |
| Molecular Weight | 110.157 |
| InChI | InChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8) |
| InChI Key | FUOZJYASZOSONT-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)c1[nH]ccn1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2017/9274 | 2-PHENYL-6-IMIDAZOLYL-PYRIDINE-4-CARBOXAMIDE DERIVATIVES AND THEIR USE AS EAAT3 INHIBITORS | 2017 |
| WO2016/193235 | IMIDAZOLE DERIVATIVES | 2016 |
| US2014/235624 | SWEET FLAVOR MODIFIER | 2014 |
Physical Data
| Appearance | White to off-white crystal powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 123 | |
| 129 | H2O |
| Boiling Point, °C |
| 256 – 260 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | H2O | 24.9 | Co(NO3)2 |
| Stability constant of the complex with … | H2O | 24.9 | Cd(NO3)2 |
| Stability constant of the complex with … | H2O | 24.9 | Cu(NO3)2 |
| Stability constant of the complex with … | toluene | 25 | 5,10,15,20-tetraphenyl-21H,23H-porphine zinc(II) |
| Stability constant of the complex with … | toluene | 25 | C44H30N4(2-)*Zn(2+) |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| Chemical shifts | 1H | CDCl3 | 25 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 25 |
| Spin-spin coupling constants | CDCl3 | 1H-1H | |
| Spin-spin coupling constants | dimethylsulfoxide-d6 | 1H-1H | |
| NMR |
| Description (IR Spectroscopy) |
| Fermi resonance |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With iodine; anhydrous sodium carbonate In 1,4-dioxane; water monomer at 20℃; for 24h; | 97% |
| With iodine; sodium hydroxide In chloroform at 20℃; for 18h; | 57% |
| With iodine; potassium iodide; sodium hydroxide In water monomer at 20℃; Inert atmosphere; | 44% |
| With iodine; anhydrous sodium carbonate In 1,4-dioxane; water monomer at 20℃; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (99.02%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (99.02%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | 2-lsopropylimidazole is supplied in 25Kg drum or the user’s appointed packages. It should be stored at room temperature in the original sealed container away from excessive heat and humidity. Please avoid acid and oxidant. |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 110.159 |
| logP | 0.744 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 28.68 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Curing Agents for the epoxy resin |
| Intermediates for organic synthesis |
Buy Reagent | |
| No reagent supplier? | Send quick inquiry to ChemWhat |
| Want to be listed here as a reagent supplier? (Paid service) | Click here to contact ChemWhat |
Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
| Want to be listed as an approved manufacturer (Requires approvement)? | Please download and fill out this form and send back to approved-manufacturers@chemwhat.com |
Contact Us for Other Help | |
| Contact us for other information or services | Click here to contact ChemWhat |