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Tris(2,2,2-Trifluoroethyl) Borate
CAS: 659-18-7 | C6H6BF9O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
659-18-7
Molecular Formula:
C6H6BF9O3
Molecular Mass:
307.91 g/mol
Names and Synonyms:
Tris(2,2,2-Trifluoroethyl) Borate
Ethanol, 2,2,2-trifluoro-, 1,1′,1′′-triester with boric acid (H3BO3)
Ethanol, 2,2,2-trifluoro-, triester with boric acid (H3BO3)
Ethanol, 2,2,2-trifluoro-, borate
Tris(2,2,2-trifluoroethoxy)boron
Tris(2,2,2-trifluoroethyl) borate
Identifiers:
SMILES:
FC(F)(F)COB(OCC(F)(F)F)OCC(F)(F)F
InChI:
InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2
Key Properties
Boiling Point
43 °C @ Press: 60 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.91 g/mol | CAS Common Chemistry |
| 307.9049999999999 g/mol | RDKit | |
| 308.026628432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(2,2,2-trifluoroethyl)_borate | CAS Common Chemistry |
| Boiling Point | 43 °C @ Press: 60 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)COB(OCC(F)(F)F)OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DIEXQJFSUBBIRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2,2,2-trifluoro-, 1,1′,1′′-triester with boric acid (H3BO3) | CAS Common Chemistry |
| Tris(2,2,2-trifluoroethyl) borate | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.708000000000001 | RDKit |
| Molar Refractivity | 41.775000000000006 | RDKit |
