Boron trifluoride etherate CAS#: 109-63-7; ChemWhat Code: 66821
Identification
| Product Name | Boron trifluoride etherate |
| IUPAC Name | ethoxyethane;trifluoroborane |
| Molecular Structure |  |
| CAS Registry Number | 109-63-7 |
| EINECS Number | 203-689-8 |
| MDL Number | MFCD00013194 |
| Beilstein Registry Number | 3909607 |
| Synonyms | boron trifluoride diethyl etherate, boron trifluoride-diethyl etherate, trifluoro[1,1′-oxybis[ethane]]boron, boron trifluoride-diethyl etherate adduct, boron trifluoride, diethyl ether complex, boron trifluoride diethyl ether complex, boron trifluoridediethyl ether complex |
| Molecular Formula | C4H10BF3O |
| Molecular Weight | 141.929 |
| InChI | InChI=1S/C4H10O.BF3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3; |
| InChI Key | KZMGYPLQYOPHEL-UHFFFAOYSA-N |
| Canonical SMILES | B(F)(F)F.CCOCC |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| JP2019/55920 | Azo – boron complex compound, its manufacturing method, multilayer film, a laminated film for agriculture, and culture | 2019 |
| WO2016/100940 | DOPAMINE D2 RECEPTOR LIGANDS | 2016 |
| US2011/269244 | LIGAND-DIRECTED COVALENT MODIFICATION OF PROTEIN | 2011 |
| WO2008/110063 | REAGENTS FOR DETECTION OF HYPOCHLOROUS ACID | 2008 |
| US2007/49589 | INDOLE ACETIC ACID ACYL GUANIDINES AS BETA-SECRETASE INHIBITORS | 2007 |
Physical Data
| Appearance | Colorless to light yellow transparent liquid |
| Solubility | Miscible with ether and alcohol |
| Vapor Density | 4.9 (vs air) |
| Vapor Pressure | 4.2 mmHg ( 20 °C) |
| Refractive Index | n20/D 1.344 (lit.) |
| Melting Point | −58 °C (lit.) |
| Flash Point | 48 °C (118.4 °F) |
| Density | 1.15 g/mL (lit.) |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 105 | 0.000750075 |
| 125 – 126 | |
| 126 | 760.051 |
| Description (Electrochemical Characteristics) | Solvent (Electrochemical Characteristics) | Comment (Electrochemical Characteristics) |
| cyclovoltammetry | acetonitrile | Other electrode; potential diagram; 0.1 M n-Bu4NClO4 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Shifts | 1H | tetrahydrofuran-d8 | 400 | |
| Chemical shifts | 17O | chloroform-d1 | 25 | 67.8 |
| Chemical shifts | 19F | 25 | 282.4 | |
| Chemical shifts, Spectrum | 11B | [D3]acetonitrile | 24.84 | |
| Chemical shifts | 13C | 25 | 75.5 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | benzene | 700 cm**-1 – 1600 cm**-1 |
Route of Synthesis (ROS)
| Conditions | Yield |
| In diethyl ether under an inert atm.; to a soln. of Li-contg. compd. in hexanes and Et2O was added dropwise an excess of B-contg. compd. (1 M in heptane) at -78°C ; the react. mixt. was allowed to warm to room temp. for 6 h; the soln. was filtered and the solvents were removed under vac.; a mixt.of yellow oil and white solid; the mixt. was vac. distd. at 60°C /0.05 Torr; the residue was sublimed at 95°C under vac.; | A n/a B n/a C n/a D 5% E 24% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H226: Flammable liquid and vapor [Warning Flammable liquids] H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H402: Harmful to aquatic life [Hazardous to the aquatic environment, acute hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P260, P264, P273, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P370+P378, P403+P235, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
| Supplemental Hazard Statements | Reacts violently with water. |
Other Data
| Transportation | Class 3 and 8; Packaging Group: I; UN Number: 2604 |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD 20/kg |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 141.929 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Catalyst in the synthesis of polyol chains. Reagent for the coupling of imines to allylstannanes and 4′-nitrobenzenesulfenanilide to alkenes and alkynes. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | https://www.warshel.com/ |
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