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4,4,5,5-Tetramethyl-2-[3-(Trifluoromethyl)Phenyl]-1,3,2-Dioxaborolane
CAS: 325142-82-3 | C13H16BF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
325142-82-3
Molecular Formula:
C13H16BF3O2
Molecular Mass:
272.08 g/mol
Names and Synonyms:
4,4,5,5-Tetramethyl-2-[3-(Trifluoromethyl)Phenyl]-1,3,2-Dioxaborolane
1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-
4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
[3-(Trifluoromethyl)phenyl]boronic acid pinacol ester
Identifiers:
SMILES:
CC1(C)OB(c2cccc(C(F)(F)F)c2)OC1(C)C
InChI:
InChI=1S/C13H16BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-6-9(8-10)13(15,16)17/h5-8H,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 | 272.08 g/mol | CAS Common Chemistry |
| 272.07499999999993 g/mol | RDKit | |
| 272.119544812 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-6-9(8-10)13(15,16)17/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJNOCGLTCQPYAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.0046000000000017 | RDKit |
| Molar Refractivity | 67.16000000000003 | RDKit |
