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Molecule
(T-4)-Trifluoro(Phenol)Boron
CAS: 462-05-5 · C6H6BF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 462-05-5
- Molecular Formula
- C6H6BF3O
- Molecular Mass
- 161.92 g/mol
Identifiers
CAS Registry Number
462-05-5
SMILES
F[B-](F)(F)[OH+]c1ccccc1
InChI Key
OBOKEVRBSIGDRU-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BF3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5,11H
Names and Synonyms
- (T-4)-Trifluoro(Phenol)Boron Common Name
- Boron, trifluoro(phenol)-, (T-4)- Synonym
- Phenol, compd. with boron fluoride (BF3) (1:1) Synonym
- Phenol, compd. with trifluoroborane (1:1) Synonym
- Phenol, compd. with BF3 (1:1) Synonym
- Boron fluoride (BF3), compd. with phenol (1:1) Synonym
- Borane, trifluoro-, compd. with phenol (1:1) Synonym
- Phenol, boron complex Synonym
- (T-4)-Trifluoro(phenol)boron Synonym
- Boron trifluoride-phenol (1:1) Synonym
- Boron trifluoride-phenol complex (1:1) Synonym
- Boron trifluoride phenolate Synonym
- Boron fluoride phenol complex Synonym
- Boron trifluoride compd. with phenol Synonym
- Trifluoroborane phenolate Synonym
- Boron trifluoride-phenol complex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.92 g/mol | CAS Common Chemistry |
| 161.919 g/mol | RDKit | |
| 162.046379872 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[OH]C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BF3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5,11H | CAS Common Chemistry |
| InChI Key | InChIKey=OBOKEVRBSIGDRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (T-4)-Trifluoro(phenol)boron | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.8 Ų | RDKit |
| LogP | 2.2719999999999994 | RDKit |
| 2.272 | RDKit | |
| 2.22 | chempirical lib | |
| Molar Refractivity | 37.18480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.917 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 161.92 g/mol. Edit any field — others recompute live.
