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Molecule
3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenol
CAS: 214360-76-6 · C12H17BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 214360-76-6
- Molecular Formula
- C12H17BO3
- Molecular Mass
- 220.08 g/mol
Identifiers
CAS Registry Number
214360-76-6
SMILES
CC1(C)OB(c2cccc(O)c2)OC1(C)C
InChI Key
MUKIFYQKIZOYKT-UHFFFAOYSA-N
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
Names and Synonyms
- 3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenol Synonym
- Phenol, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol Synonym
- 3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenol Synonym
- 2-(3-Hydroxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol Synonym
- 3-Hydroxyphenylboronic acid pinacol ester Synonym
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 | |
| 220.077 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 |
| 1.6914 | RDKit | |
| Molar Refractivity | 63.82280000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 220.075 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 = 220.08 g/mol. Edit any field — others recompute live.
