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Molecule
2-Methoxy-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenol
CAS: 269410-22-2 · C13H19BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 269410-22-2
- Molecular Formula
- C13H19BO4
- Molecular Mass
- 250.10299999999998 g/mol
Identifiers
CAS Registry Number
269410-22-2
SMILES
COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1O
InChI Key
WFSJROCEOJANPD-UHFFFAOYSA-N
InChI
InChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8,15H,1-5H3
Names and Synonyms
- 2-Methoxy-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenol Systematic Name
- Phenol, 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol Synonym
- 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-methoxyphenol Synonym
- 4-Hydroxy-3-methoxybenzeneboronic acid pinacol ester Synonym
- 4-Hydroxy-3-methoxyphenylboronic acid pinacol ester Synonym
- 2-Methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OC1=CC=C(C=C1OC)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8,15H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WFSJROCEOJANPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol | CAS Common Chemistry |
| Molecular Mass | 250.10299999999998 g/mol | RDKit |
| 250.13763948800002 g/mol | RDKit | |
| 250.103 g/mol | RDKit | |
| 250.101 g/mol | chempirical lib | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 1.6999999999999997 | RDKit |
| 1.7 | RDKit | |
| Molar Refractivity | 70.37480000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 250.10 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 250.10 g/mol. Edit any field — others recompute live.
