fluoro-iodo-methane CAS#: 373-53-5; ChemWhat Code: 331077
Identification
| Product Name | fluoro-iodo-methane |
| IUPAC Name | fluoro(iodo)methane |
| Molecular Structure |  |
| CAS Registry Number | 373-53-5 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | fluoroiodomethane, fluoromethyl iodide, fluoro(iodo)methane, fluoro-iodo-methane, fluoro-iodomethane, FIM, Fluor-jod-methan |
| Molecular Formula | CH2FI |
| Molecular Weight | 159.930 |
| InChI | InChI=1S/CH2FI/c2-1-3/h1H2 |
| InChI Key | XGVXNTVBGYLJIR-UHFFFAOYSA-N |
| Canonical SMILES | C(F)I |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| EP2343269 | METHOD OF PRODUCING FLUOROMETHYL 1,1,1,3,3,3-HEXAFLUOROISOPROPYL ETHER | 2011 |
| US2011/257440 | METHOD OF PRODUCING FLUOROMETHYL 1,1,1,3,3,3-HEXAFLUOROISOPROPYL ETHER | 2011 |
| EP2070897 | METHOD OF RAPID METHYLATION, KIT FOR PREPARING PET TRACER AND METHOD OF PRODUCING PET TRACER | 2009 |
| US5674451 | Methods and compositions for sterilization of articles | 1997 |
Physical Data
| Appearance | Colorles or micro red transparent liquid |
| Solubility | No data available |
| Bolling Point | 53.4℃ |
| Density | 2.366 g/cm3 (20 ºC) |
| Refractive index | 1.491 (589.3 nm 20℃) |
| Sensitivity | No data available |
| Boiling Point, °C |
| 53.4 |
| 54-56 |
| 52-53 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C | Type (Density) |
| 3.091 | -100.16 | crystallographic | |
| 2.37 | 4 | 18.5 | |
| 2.366 | 4 | 20 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.4974 | 589 | 20 |
| 1.49 | 589 | 20 |
| 1.4911 | 589 | 20 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 |
| Chemical shifts, Spectrum | 19F | chloroform-d1 | 376 |
| Chemical shifts | 19F | ||
| Chemical shifts | 1H |
| Description (IR Spectroscopy) | Comment (IR Spectroscopy) |
| IR | |
| Spectrum | 3260 – 560 cm**(-1) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Absorption maxima | solid matrix | 255 | |
| Spectrum | 250 – 550 nm |
| Description (Raman Spectroscopy) |
| Spectrum, Bands |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium carbonate In N,N-dimethyl-formamide at 40℃; for 4h; Experimental Procedure 6-(2-Fluoromethoxy)-2-(4-(methylsulfonyl)phenyl)-N-(thiophen-2-yl-methyl)pyrimidin-4-amine (27). Compound 26 (66.6 mg, 0.184 mmol), K2CO3 (67.5 mg, 0.221 mmol), fluoroiodomethane (23.2 L,0.343 mmol) and DMF (1 mL) were added to an oven-dried pressure tube. The mixture was stirred at40 C for 4 h and then the solvent was evaporated off under reduced pressure. Water (10 mL) wasadded to the residue and the mixture extracted with EtOAc (10 mL 3). The combined organic layerswere washed with brine-water (1:1 v/v: 20 mL 2), dried (MgSO4), and concentrated under reducedpressure. Flash chromatography (general method A) of the residue gave 27 as a white solid (41.2 g,56%); mp: 176.6-178.2 °C; 1H NMR (CDCl3): δ = 3.06 (s, 3H), 4.81 (br, s, 2H), 5.42 (br, s, 1H), 5.84 (s,1H),6.08 (s, 1H), 6.21 (s, 1H), 6.98 (t, J = 4.92 Hz,1H), 7.05 (d, J = 2.8 Hz,1H), 7.24 (d, J = 7.56 Hz, 1H), 8.01 (d,J = 8.44 Hz, 2H), 8.60 (d, J = 8.36 Hz, 2H); 13C NMR (CDCl3): δ = 168.10, 164.49, 161.63, 142.48, 141.82,129.16, 127.32, 126.98, 125.91, 125.36, 96.56, 94.37, 44.53, 40.67; 19F NMR (CDCl3): δ = 155.09; HRMS(ESI) m/z [M + H]+ calcd. for C17H16FN3O3S2: 394.0684, found: 394.0686; HPLC (general method C;mboxemphtR = 11.9 min; purity 99.0%). | 56% |
Safety and Hazards
| Pictogram(s) | No data available |
| Signal | No data available |
| GHS Hazard Statements | No data available [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | No data available (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | No data available |
| Under the room temperature and away from light | |
| HS Code | 290339 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 159.93 |
| logP | 1.92 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| fluoro-iodo-methane CAS#: 373-53-5 is an important raw material for fluticasone, fluticasone propionate, fluticasone fluticasone furoate. |
| fluoro-iodo-methane CAS#: 373-53-5 is a good substitute for bromofluoromethane. |
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| Watsonnoke Scientific Ltd | https://www.watsonnoke.com/ |
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