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3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenol
CAS: 214360-76-6 | C12H17BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
214360-76-6
Molecular Formula:
C12H17BO3
Molecular Mass:
220.08 g/mol
Names and Synonyms:
3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenol
Phenol, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenol
2-(3-Hydroxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
3-Hydroxyphenylboronic acid pinacol ester
Identifiers:
SMILES:
CC1(C)OB(c2cccc(O)c2)OC1(C)C
InChI:
InChI=1S/C12H17BO3/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8,14H,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 | 220.08 g/mol | CAS Common Chemistry |
| 220.07699999999997 g/mol | RDKit | |
| 220.127074804 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17BO3/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8,14H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MUKIFYQKIZOYKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.6913999999999998 | RDKit |
| Molar Refractivity | 63.82280000000004 | RDKit |
