fluoro-iodo-methane CAS#: 373-53-5; 凯望编码 (ChemWhat Code): 331077

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

Identification

英文名fluoro-iodo-methane
IUPAC Name fluoro(iodo)methane
分子结构Structure of Fluoroiodomethane CAS 373-53-5
CAS编号 373-53-5
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
别名fluoroiodomethane,
fluoromethyl iodide, fluoro(iodo)methane,
fluoro-iodo-methane,
fluoro-iodomethane,
FIM,
Fluor-jod-methan
分子式CH2FI
分子量159.930
InChIInChI=1S/CH2FI/c2-1-3/h1H2
InChI KeyXGVXNTVBGYLJIR-UHFFFAOYSA-N
Canonical SMILESC(F)I
Patent Information
Patent IDTitlePublication 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

AppearanceColorles or micro red transparent liquid
SolubilityNo data available
Bolling Point53.4℃
Density2.366 g/cm3 (20 ºC)
Refractive index1.491 (589.3 nm 20℃)
SensitivityNo data available
Boiling Point, °C
53.4
54-56
52-53
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °CType (Density)
3.091 -100.16 crystallographic
2.37418.5
2.366420
Refractive Index Wavelength (Refractive Index), nm Temperature (Refractive Index), °C
1.4974 58920
1.4958920
1.491158920

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1101
Chemical shifts, Spectrum 19F chloroform-d1 376
Chemical shifts19F
Chemical shifts1H
Description (IR Spectroscopy)Comment (IR Spectroscopy)
IR
Spectrum3260 – 560 cm**(-1)
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Absorption maximasolid matrix 255
Spectrum 250 – 550 nm
Description (Raman Spectroscopy)
Spectrum, Bands

Route of Synthesis (ROS)

Route of Synthesis (ROS) of fluoro-iodo-methane CAS# 373-53-5
Route of Synthesis (ROS) of fluoro-iodo-methane CAS# 373-53-5
ConditionsYield
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
SignalNo data available
GHS Hazard StatementsNo 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 CodesNo data available
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNo data available
Under the room temperature and away from light
HS Code290339
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量159.93
logP1.92
HBA0
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)0
Rotatable Bond (RotB)0
Matching Veber Rules2
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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