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4,4,5,5-Tetramethyl-2-(3,4,5-Trifluorophenyl)-1,3,2-Dioxaborolane
CAS: 827614-70-0 | C12H14BF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
827614-70-0
Molecular Formula:
C12H14BF3O2
Molecular Mass:
258.05 g/mol
Names and Synonyms:
4,4,5,5-Tetramethyl-2-(3,4,5-Trifluorophenyl)-1,3,2-Dioxaborolane
1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(3,4,5-trifluorophenyl)-
4,4,5,5-Tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane
(3,4,5-Trifluorophenyl)boronic acid pinacol ester
Identifiers:
SMILES:
CC1(C)OB(c2cc(F)c(F)c(F)c2)OC1(C)C
InChI:
InChI=1S/C12H14BF3O2/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7/h5-6H,1-4H3
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 | 258.05 g/mol | CAS Common Chemistry |
| 258.04799999999994 g/mol | RDKit | |
| 258.103894748 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(C=C(F)C1F)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14BF3O2/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFCTUUBAONBDJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,5,5-Tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.4031000000000002 | RDKit |
| Molar Refractivity | 62.03200000000003 | RDKit |
