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Molecule
Borate(1-), Trifluoromethoxy-, (T-4)-, Hydrogen, Compd. With Methanol (1:1:1)
CAS: 2802-68-8 · C2H8BF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2802-68-8
- Molecular Formula
- C2H8BF3O2
- Molecular Mass
- 131.89 g/mol
Identifiers
CAS Registry Number
2802-68-8
SMILES
CO[B-](F)(F)F.C[OH2+]
InChI Key
ZSKWKIJIAHNTRI-UHFFFAOYSA-O
InChI
InChI=1S/CH3BF3O.CH4O/c1-6-2(3,4)5;1-2/h1H3;2H,1H3/q-1;/p+1
Names and Synonyms
- Borate(1-), Trifluoromethoxy-, (T-4)-, Hydrogen, Compd. With Methanol (1:1:1) Systematic Name
- Borate(1-), trifluoromethoxy-, (T-4)-, hydrogen, compd. with methanol (1:1:1) Synonym
- Methanol, compd. with boron fluoride (BF3) (2:1) Synonym
- Methanol, compd. with trifluoroborane (2:1) Synonym
- Borate(1-), trifluoromethoxy-, (T-4)-, hydrogen, compd. with methanol (1:1) Synonym
- Methanol, compd. with BF3 (2:1) Synonym
- Boron fluoride (BF3), compd. with methanol (1:2) Synonym
- Borane, trifluoro-, compd. with methanol (1:2) Synonym
- Methanol, compd. with hydrogen (T-4)-trifluoromethoxyborate(1-) (1:1) Synonym
- Methanol-boron trifluoride complex (2:1) Synonym
- Boron trifluoride compd. with methanol (1:2) Synonym
- Boron trifluoride-methanol complex (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.89 g/mol | CAS Common Chemistry |
| 132.056944556 g/mol | RDKit | |
| Canonical SMILES | [H+].[F-][B+3]([F-])([F-])[O-]C.OC | CAS Common Chemistry |
| InChI | InChI=1S/CH3BF3O.CH4O/c1-6-2(3,4)5;1-2/h1H3;2H,1H3/q-1;/p+1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSKWKIJIAHNTRI-UHFFFAOYSA-O | CAS Common Chemistry |
| Name | Borate(1-), trifluoromethoxy-, (T-4)-, hydrogen, compd. with methanol (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.129999999999995 Ų | RDKit |
| 32.13 Ų | RDKit | |
| 29.46 Ų | chempirical lib | |
| LogP | 0.3176999999999999 | RDKit |
| 0.3177 | RDKit | |
| Molar Refractivity | 25.62479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 131.888 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| 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.
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MW = 131.89 g/mol. Edit any field — others recompute live.
