IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NameTFECIUPAC Namebis(2,2,2-trifluoroethyl) carbonateMolecular StructureCAS Registry Number 1513-87-7MDL NumberMFCD11857845SynonymsBis(2,2,2-trifluoroethyl) Carbonate1513-87-7bis(2,2,2-trifluoroethyl)carbonateCarbonic Acid Bis(2,2,2-trifluoroethyl) Esterbistrifluoroethyl carbonateSCHEMBL308851DTXSID30778861MFCD11857845AKOS026677333B4703EN300-41766D89102J-008807F1905-7010Z425331144Molecular FormulaC5H4F6O3Molecular Weight226.07InChIInChI=1S/C5H4F6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2 InChI KeyWLLOZRDOFANZMZ-UHFFFAOYSA-NIsomeric SMILESC(C(F)(F)F)OC(=O)OCC(F)(F)F
Patent InformationPatent IDTitlePublication Date JP7339921Non-aqueous electrolyte and non-aqueous secondary battery2023CN116606211Multi-fluorine-containing alkyl carbonate and preparation method thereof2023US11028065Continuous method for preparing carbonate esters2021
Physical Data
Appearancecolorless transparent liquid
Boiling Point, °CPressure (Boiling Point), Torr7846118760.05165 - 6610062.575
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Chemical shifts, Spectrum1Hchloroform-d119.84Chemical shifts, Spectrum13Cchloroform-d119.84Chemical shifts, Spectrum19Fchloroform-d119.84Chemical shifts, Spectrum1Hchloroform-d119.84Chemical shifts, Spectrum13Cchloroform-d119.84
Description (IR Spectroscopy)Solvent (IR Spectroscopy)ATR (attenuated total reflectance), BandsBandsCCl4
Route of Synthesis (ROS)
Route of Synthesis (ROS) of TFEC CAS 1513-87-7
ConditionsYieldStage #1: carbonic acid dimethyl ester With bismuth laurate In phenol at 150℃; under 11251.1 Torr; for 3h; Large scale;Stage #2: 2,2,2-trifluoroethanol With aluminum trihydroxide; magnesium hydroxide In phenol at 90℃; for 3h; Large scale;Experimental ProcedurePut 752g of phenol into the reactor,Lanthanum laurate 43g,1440 g of dimethyl carbonate, stirred and heated to 150 ° C, at a pressure of 1.5 MPa,The reaction was carried out for 3 hours; the temperature was lowered to 90 ° C, 15 g of magnesium hydroxide and aluminum hydroxide were added, and 1600 g of trifluoroethanol was added, and the reaction was continued for 3 hours. The magnesium hydroxide and aluminum hydroxide were removed by filtration, and the filtrate was transferred to a rectification kettle.Refining and purifying1011.2 g of trifluoroethyl methyl carbonate, the purity is 99.91%, the yield is 75%;Bis (2.2.2-trifluoroethyl) carbonate 180.8g,The purity was 99.92% and the yield was 10%. After the distillation, the phenol-containing liquid was added, and dimethyl carbonate was added to continue the above experiment, and the ratio of each feed was unchanged.A 12%B 76%
Safety and Hazards
Pictogram(s)SignalDangerGHS Hazard StatementsH225 (50%): Highly Flammable liquid and vapor H226 (50%): Flammable liquid and vapor H315 (100%): Causes skin irritation H319 (100%): Causes serious eye irritation H335 (50%): May cause respiratory irritation Precautionary Statement CodesP210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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 lightHS CodeStorageUnder room temperature away from lightShelf Life2 yearsMarket Price
DruglikenessLipinski rules componentMolecular Weight226.075logP3.262HBA3HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)35.53Rotatable Bond (RotB)6Matching Veber Rules2
Use PatternTFEC is new flame retardant for Lithium battery solvent. As a carbonate compound, TFEC can be applied to lithium battery organic solvents, playing a role in both the electrochemical stability and safety of the battery. Additionally, this product exhibits excellent flame retardant effects and belongs to a new type of flame retardant for lithium batteries.
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