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(T-4)-Trifluoro(Phenol)Boron
CAS: 462-05-5 | C6H6BF3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
462-05-5
Molecular Formula:
C6H6BF3O
Molecular Mass:
161.92 g/mol
Names and Synonyms:
(T-4)-Trifluoro(Phenol)Boron
Boron, trifluoro(phenol)-, (T-4)-
Phenol, compd. with boron fluoride (BF3) (1:1)
Phenol, compd. with trifluoroborane (1:1)
Phenol, compd. with BF3 (1:1)
Boron fluoride (BF3), compd. with phenol (1:1)
Borane, trifluoro-, compd. with phenol (1:1)
Phenol, boron complex
(T-4)-Trifluoro(phenol)boron
Boron trifluoride-phenol (1:1)
Boron trifluoride-phenol complex (1:1)
Boron trifluoride phenolate
Boron fluoride phenol complex
Boron trifluoride compd. with phenol
Trifluoroborane phenolate
Boron trifluoride-phenol complex
Identifiers:
SMILES:
F[B-](F)(F)[OH+]c1ccccc1
InChI:
InChI=1S/C6H6BF3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5,11H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 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 |
| Molar Refractivity | 37.18480000000002 | RDKit |
