methylammonium iodide CAS#: 14965-49-2; ChemWhat Code: 17577
Identification
| Product Name | methylammonium iodide |
| IUPAC Name | methylazanium;iodide |
| Molecular Structure |  |
| CAS Registry Number | 14965-49-2 |
| MDL Number | MFCD28100833 |
| Synonyms | Methylammonium iodide 14965-49-2 methylazanium;iodide EINECS 239-037-4 methylazanium iodide Methanamine, hydriodide Methyl ammonium iodide Methylamine.hydriodicacid SCHEMBL1534750 Methylammonium Iodide, anhydrous DB-221235 NS00086090 |
| Molecular Formula | CH6IN |
| Molecular Weight | 158.97 |
| InChI | InChI=1S/CH5N.HI/c1-2;/h2H2,1H3;1H |
| InChI Key | LLWRXQXPJMPHLR-UHFFFAOYSA-N |
| Canonical SMILES | C[NH3+].[I-] |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2023/180219 | A METHOD FOR SYNTHESIS OF HALIDE SALTS | 2023 |
| CN113845428 | Preparation method of perovskite material powder | 2021 |
| WO2018/169373 | METHOD OF PREPARING LUMINESCENT NANO-SHEET, LUMINESCENT NANO-SHEET MATERIAL, LUMINESCENT NANO-SHEET FILM, BACK LIGHT, AND LIQUID CRYSTAL DISPLAY APPARATUS | 2018 |
| WO2015/32748 | AMORPHOUS MATERIAL AND THE USE THEREOF | 2018 |
Physical Data
| Appearance | White powder |
| Melting Point, °C | Solvent (Melting Point) |
| 220 | |
| 263 – 265 | |
| 260 – 270 | aq. ethanol |
| 63 – 64 | ethanol, CHCl3 |
| Density, g·cm-3 |
| 2.2 |
| 2.235 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | |
| NOE (Nuclear Overhauser Effect), Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | |
| NOE (Nuclear Overhauser Effect), Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | |
| Chemical shifts, Spectrum | 1H | water-d2 | 400.1 |
| Chemical shifts, Spectrum | 13C | water-d2 | 100.6 |
| Spectrum | 13C | [D3]acetonitrile |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | |
| Spectrum | |
| ATR (attenuated total reflectance), Spectrum | |
| Spectrum | potassium bromide |
| Bands, Spectrum | |
| Bands | |
| Spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | ||
| Spectrum | neat (no solvent) | |
| Spectrum | isopropyl alcohol | 290, 360 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydrogen iodide In methanol; water at 0℃; for 2h; Experimental Procedure Preparation of CH<sub>3</sub>NH<sub>3</sub>I In a 500 mL round bottom flask, a methanol solution of methylamine (60.4 mL, 40%, 592mmol; Wako Pure Chemical Industries, Ltd.) was added dropwise over 10 min to an aqueous solution of HI (65.0 mL, 57 wt%, 492 mmol; Wako Pure Chemical Industries Ltd., Japan) at 0 °C, and stirried for 2 h. The resulting white solids were collected by filtration, and dried in vacuo for 24 h at 60 °C. The obtained crude CH3NH3I was purified by recrystallization from a slow diffusion of dry diethyl ether (dehydrated, Kanto Chemical Co. Ltd., Japan, further purified with Glass contour) into a dry methanol (super dehydrated, Wako Pure Chemical Industries Ltd., Japan) solution of CH3NH3I. The resulting CH3NH3I (75.6 g, 476 mmol, 97%yield) was isolated by filtration in an inert glovebox under N2 as colorless crystalline platelets. | 97% |
| With hydrogen iodide; phosphorous acid In ethanol; water at 0℃; | 89% |
| With hydrogen iodide In water at 0 – 20℃; for 0.333333h; | 88% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 room temperature away from light, Oxygen-proof, water-proof, light-proof, low-humidity, dry storage. |
| HS Code | |
| Storage | Under room temperature away from light, Oxygen-proof, water-proof, light-proof, low-humidity, dry storage. |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 158.97 |
| logP | 0.484 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 26.02 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Methylammonium iodide (MAI), based on alkyl halides like iodides and bromides, serves as a crucial precursor for the preparation of perovskite materials used in photovoltaic applications. When combined with lead iodide (PbI₂), MAI plays a key role in forming methylammonium lead iodide perovskites (MAPbI₃), which significantly impact the morphology and crystallization of the perovskite structure. This modification of the material’s structure can improve its optoelectronic properties, making it highly efficient for energy-harvesting applications. Perovskite materials are known for their excellent light absorption, charge carrier mobility, and tunable bandgaps, making them ideal for use in next-generation energy devices. In particular, MAI-based perovskites are central to the development of perovskite solar cells (PSCs), which have shown rapid efficiency improvements in recent years. In addition to their potential in solar cells, these perovskite materials are also being explored in the production of light-emitting diodes (LEDs), offering a promising alternative for high-efficiency lighting and display technologies. As the world shifts towards renewable energy, perovskite-based devices, enabled by precursors like methylammonium iodide, are poised to play a critical role in advancing sustainable energy solutions. |
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