N-Isopropylacrylamide CAS#: 2210-25-5; ChemWhat Code: 209030
Identification
| Product Name | N-Isopropylacrylamide |
| IUPAC Name | N-propan-2-ylprop-2-enamide |
| Molecular Structure |  |
| CAS Registry Number | 2210-25-5 |
| EINECS Number | 218-638-5 |
| MDL Number | MFCD00041913 |
| Beilstein Registry Number | No data available |
| Synonyms | N-IsopropylacrylamideN-Isopropylacrylamid |
| Molecular Formula | C6H11NO |
| Molecular Weight | 113.158 |
| InChI | InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8) |
| InChI Key | QNILTEGFHQSKFF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)NC(=O)C=C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN110183344 | Method for synthesizing acrylamide derivative | 2019 |
| JP2017/186303 | MANUFACTURING METHOD OF β-SUBSTITUTED PROPIONIC ACID AMIDE AND N-SUBSTITUTED (METH)ACRYLAMIDE | 2017 |
Physical Data
| Appearance | Light yellow solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 78 | |
| 60 – 63 | |
| 64 | hexane |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 110 – 115 | 15 |
| Description (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Further physical properties of the complex | 24 – 44 | N-tert-Butylacrylamide, N,N-Dimethylacrylamide |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 | |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | ||
| Spectrum | 1H | dimethylsulfoxide-d6 | 26 | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands, Spectrum | potassium bromide |
| ATR (attenuated total reflectance), Bands | |
| Spectrum | potassium bromide |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | 1,4-dioxane |
Route of Synthesis (ROS)
| Conditions | Yield |
| With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 2585.81 Torr; for 15h; Autoclave; | 99% |
| With (1+)*OTf(1-); Gantrez 149; bis[(2-diphenylphosphino)ethyl]amine hydrochloride; hydrogen at 25℃; 1.) CH3CN, 10 h; 2.) H2O; | 94% |
| With 1-methyl-pyrrolidin-2-one; hydrogen; polymer-bound Pd(0) phosphine catalyst at 20℃; | |
| With Pd*apo-ferritin; hydrogen In water-d2 at 7℃; for 1h; pH=7.5; | |
| With hydrogen In water; toluene for 2.5h; pH=3 – 7; | >= 99 %Chromat. |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (90.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, 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 | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 113.159 |
| logP | 0.885 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 29.1 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents. |
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