TFEC CAS#: 1513-87-7; ChemWhat Code: 121873
Identification
| Product Name | TFEC |
| IUPAC Name | bis(2,2,2-trifluoroethyl) carbonate |
| Molecular Structure |  |
| CAS Registry Number | 1513-87-7 |
| MDL Number | MFCD11857845 |
| Synonyms | Bis(2,2,2-trifluoroethyl) Carbonate 1513-87-7 bis(2,2,2-trifluoroethyl)carbonate Carbonic Acid Bis(2,2,2-trifluoroethyl) Ester bistrifluoroethyl carbonate SCHEMBL308851 DTXSID30778861 MFCD11857845 AKOS026677333 B4703 EN300-41766 D89102 J-008807 F1905-7010 Z425331144 |
| Molecular Formula | C5H4F6O3 |
| Molecular Weight | 226.07 |
| InChI | InChI=1S/C5H4F6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2 |
| InChI Key | WLLOZRDOFANZMZ-UHFFFAOYSA-N |
| Isomeric SMILES | C(C(F)(F)F)OC(=O)OCC(F)(F)F |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| JP7339921 | Non-aqueous electrolyte and non-aqueous secondary battery | 2023 |
| CN116606211 | Multi-fluorine-containing alkyl carbonate and preparation method thereof | 2023 |
| US11028065 | Continuous method for preparing carbonate esters | 2021 |
Physical Data
| Appearance | colorless transparent liquid |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 78 | |
| 46 | |
| 118 | 760.051 |
| 65 – 66 | 100 |
| 62.5 | 75 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 19.84 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 19.84 |
| Chemical shifts, Spectrum | 19F | chloroform-d1 | 19.84 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 19.84 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 19.84 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands | |
| Bands | CCl4 |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #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 Procedure Put 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) |  |
| Signal | Danger |
| GHS Hazard Statements | H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids] H226 (50%): Flammable liquid and vapor [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P210, 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
| Transportation | Under room temperature away from light |
| HS Code | |
| Storage | Under room temperature away from light |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 226.075 |
| logP | 3.262 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 35.53 |
| Rotatable Bond (RotB) | 6 |
| Matching Veber Rules | 2 |
| Use Pattern |
| TFEC 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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