1,3-Dimethyl-2-imidazolidinone CAS#: 80-73-9; ChemWhat Code: 43517
Identification
| Product Name | 1,3-Dimethyl-2-imidazolidinone |
| IUPAC Name | 1,3-dimethylimidazolidin-2-one |
| Molecular Structure |  |
| CAS Registry Number | 80-73-9 |
| EINECS Number | 201-304-8 |
| MDL Number | MFCD00003188 |
| Beilstein Registry Number | 108808 |
| Synonyms | 1,3-dimethyl-2-imidazolidinone, 1,3-dimethyl-2-imidazolidone |
| Molecular Formula | C5H10N2O |
| Molecular Weight | 114.15 |
| InChI | InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 |
| InChI Key | CYSGHNMQYZDMIA-UHFFFAOYSA-N |
| Canonical SMILES | CN1CCN(C1=O)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| JP5782331 | Method of manufacturing imidoyl diazidosulfochloride compd. various compd. and manufacturing method of using the same (by machine translation) | 2015 |
| US2013/72493 | N-[4-(1H-PYRAZOLO[3,4-B]PYRAZIN-6-YL)-PHENYL]-SULFONAMIDES AND THEIR USE AS PHARMACEUTICALS | 2013 |
| WO2004/7436 | METHOD FOR THE CONTINUOUS PRODUCTION OF TETRA-SUBSTITUTED UREAS | 2004 |
Physical Data
| Appearance | Colorless and transparent liquid |
| Solubility | toluene: soluble(lit.) |
| Flash Point | 220 °F |
| Refractive index | n20/D 1.472(lit.) |
| Sensitivity | Hygroscopic |
| Melting Point, °C |
| 8 |
| 8.2 |
| 67 – 68 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 225 | |
| 107 – 109 | 22.5023 |
| 88 | 9.8 |
| 94 – 95 | 10 |
| 106.25 | |
| 85 | 6 |
| 46 – 49 | 0.5 |
| 220 | 754 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C | Comment (Refractive Index) |
| 1.46172 | 589 | 44.99 | Liquid |
| 1.46589 | 589 | 34.99 | Liquid |
| 1.47008 | 589 | 24.99 | Liquid |
| 1.47444 | 589 | 14.99 | Liquid |
| 1.4704 | 589 | 25 | |
| 1.469 | 589 | 27 | |
| 1.472 | 589 | 20 |
| Density, g·cm-3 | Measurement Temperature, °C | Comment (Density) |
| 1.058 | 19.99 | Liquid |
| 1.0343 | 44.99 | Press = 0.1 MPa; Liquid |
| 1.04309 | 34.99 | Press = 0.1 MPa; Liquid |
| 1.05191 | 24.99 | Press = 0.1 MPa; Liquid |
| 1.06077 | 14.99 | Press = 0.1 MPa; Liquid |
| 1.04301 | 35 | |
| 1.05161 | 25 | |
| 0.986 – 1.0516 | 25-100 | |
| 1.0468 | 20 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Enthalpy of association | tetrachloromethane | 24.84 | 4-Fluorophenol |
| Association with compound | CCl4 | methanol | |
| Further physical properties of the complex | 25 | iodine | |
| Further physical properties of the complex | 25 | 9H-carbazole | |
| Stability constant of the complex with … | cyclohexane | 23.5 | 1,8-biphenylenediol |
| Stability constant of the complex with … | cyclohexane | 23.5 | meta-nitrophenol |
| Enthalpy of association | CH2Cl2 | 25 | boron trifluoride |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Chemical shifts | 17O | 22 | 81.4 | |
| Spectrum | 13C | 1,4-dioxane-d8, water-d2 | -10 | |
| Chemical shifts | 1H | water-d2 | ||
| Chemical shifts | 13C | CDCl3 | ||
| NMR |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | neat liquid | |
| Bands | CHCl3 | 1690 cm**(-1) |
| Bands | KBr | 1690 cm**(-1) |
| Bands | KBr | 1704 – 1505 cm**(-1) |
| IR |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), liquid chromatography mass spectrometry (LCMS), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| EI (Electron impact), Spectrum |
| Spectrum |
| ESI (Electrospray ionisation), LCMS (Liquid chromatography mass spectrometry), Spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| UV/VIS |
| Description (Raman Spectroscopy) | Comment (Raman Spectroscopy) |
| Spectrum | H2O |
| Spectrum | neat (no solvent) |
| Bands | HCl |
| Bands | H2O |
| Bands | CCl4 |
| Bands | acetonitrile |
| Bands | neat (no solvent) |
| Bands | further solvent(s) |
| Bands | neat (no solvent, solid phase) |
| Raman intensities | |
| Degree of depolarization of Raman bands |
Route of Synthesis (ROS)
| Conditions | Yield |
| With phosgene In tetrachloromethane at 5 – 50℃; for 5.5h; | 96.6% |
| With phosgene In toluene at 0 – 40℃; | 95% |
| With oxalyl dichloride In toluene at 50℃; | 90% |
| With oxalyl dichloride In chloroform for 16h; Inert atmosphere; Schlenk technique; Reflux; | 89% |
| With oxalyl dichloride In tetrachloromethane at 20 – 60℃; Inert atmosphere; | 75% |
| With COCl2 In toluene at 20℃; for 24h; | 74% |
Safety and Hazards
| Pictogram(s) |     |
| Signal | Danger |
| GHS Hazard Statements | H302 (99.4%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (13.47%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (13.47%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (75.45%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (17.66%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H361 (80.54%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (51.5%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P201, P202, P260, P264, P270, P280, P281, P301+P312, P302+P352, P305+P351+P338, P308+P313, P310, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 6.1; Packaging Group: III; UN Number: 2810 |
| Under the room temperature and away from light | |
| HS Code | 293329 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Use Pattern |
| 1,3-Dimethyl-2-imidazolidinone CAS#: 80-73-9 emulsion composition in combination with hydrophobic active agrochemical 1,3-Dimethyl-2-imidazolidinone CAS#: 80-73-9 compounds,surfactants,aromatic hydrocarbon solvents and diethyl oxalate |
| 1,3-Dimethyl-2-imidazolidinone CAS#: 80-73-9 Compound in emulsion composition |
| 1,3-Dimethyl-2-imidazolidinone CAS#: 80-73-9 Preparation of agrochemical emulsion composition |
| 1,3-Dimethyl-2-imidazolidinone CAS#: 80-73-9 Solvent for producing an aromatic ring-containing amino compound |
| solvent for purification of Stavudine |
| Solvent in ink compositions |
| Medium for microparticle formulation |
| dipolar solvent for the production of a conjugated growth hormone (GH) with improved pharmacological properties |
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