methylammonium iodide CAS#: 14965-49-2; 凯望编码 (ChemWhat Code): 17577

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名methylammonium iodide
IUPAC Namemethylazanium;iodide 
分子结构methylammonium-iodide-CAS-14965-49-2
CAS编号 14965-49-2
MDL NumberMFCD28100833
别名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
分子式CH6IN
分子量158.97
InChIInChI=1S/CH5N.HI/c1-2;/h2H2,1H3;1H
InChI KeyLLWRXQXPJMPHLR-UHFFFAOYSA-N  
Canonical SMILESC[NH3+].[I-]
Patent Information
Patent IDTitlePublication Date
WO2023/180219A METHOD FOR SYNTHESIS OF HALIDE SALTS2023
CN113845428Preparation method of perovskite material powder2021
WO2018/169373METHOD OF PREPARING LUMINESCENT NANO-SHEET, LUMINESCENT NANO-SHEET MATERIAL, LUMINESCENT NANO-SHEET FILM, BACK LIGHT, AND LIQUID CRYSTAL DISPLAY APPARATUS2018
WO2015/32748AMORPHOUS MATERIAL AND THE USE THEREOF2018

Physical Data

AppearanceWhite powder
Melting Point, °C Solvent (Melting Point)
220
263 – 265
260 – 270aq. ethanol
63 – 64ethanol, CHCl3
Density, g·cm-3
2.2
2.235

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6
Chemical shifts13Cdimethylsulfoxide-d6
NOE (Nuclear Overhauser Effect), Chemical shifts, Spectrum1H
dimethylsulfoxide-d6
NOE (Nuclear Overhauser Effect), Chemical shifts, Spectrum13C
dimethylsulfoxide-d6
Chemical shifts, Spectrum1Hwater-d2400.1
Chemical shifts, Spectrum13Cwater-d2100.6
Spectrum13C[D3]acetonitrile
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands
Spectrum
ATR (attenuated total reflectance), Spectrum
Spectrumpotassium bromide
Bands, Spectrum
Bands
Spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrum
Spectrumneat (no solvent)
Spectrumisopropyl alcohol290, 360

Route of Synthesis (ROS)

Route of Synthesis (ROS) of methylammonium iodide CAS 14965-49-2
Route of Synthesis (ROS) of methylammonium iodide CAS 14965-49-2
ConditionsYield
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)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (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 CodesP261, 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

TransportationUnder room temperature away from light, Oxygen-proof, water-proof, light-proof, low-humidity, dry storage.
HS Code
StorageUnder room temperature away from light, Oxygen-proof, water-proof, light-proof, low-humidity, dry storage.
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量158.97
logP0.484
HBA1
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)26.02
Rotatable Bond (RotB)0
Matching Veber Rules2
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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