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Molecule
4,4,5,5-Tetramethyl-2-O-Tolyl-1,3,2-Dioxaborolane
CAS: 195062-59-0 · C13H19BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 195062-59-0
- Molecular Formula
- C13H19BO2
- Molecular Mass
- 218.10499999999996 g/mol
Identifiers
CAS Registry Number
195062-59-0
SMILES
Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChI Key
NUFSJKMRPYGNHV-UHFFFAOYSA-N
InChI
InChI=1S/C13H19BO2/c1-10-8-6-7-9-11(10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3
Names and Synonyms
- 4,4,5,5-Tetramethyl-2-O-Tolyl-1,3,2-Dioxaborolane Systematic Name
- 1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(2-methylphenyl)- Synonym
- 4,4,5,5-Tetramethyl-2-(2-methylphenyl)-1,3,2-dioxaborolane Synonym
- 2-(2-Methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 4,4,5,5-Tetramethyl-2-o-tolyl-1,3,2-dioxaborolane Synonym
- (o-Methylphenyl)pinacolborane Synonym
- 2-Tolylboronic acid pinacol ester Synonym
- 2-Methylphenylboronic acid pinacol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O1B(OC(C)(C)C1(C)C)C=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19BO2/c1-10-8-6-7-9-11(10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NUFSJKMRPYGNHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,5,5-Tetramethyl-2-o-tolyl-1,3,2-dioxaborolane | CAS Common Chemistry |
| Molecular Mass | 218.10499999999996 g/mol | RDKit |
| 218.14781024799998 g/mol | RDKit | |
| 218.105 g/mol | RDKit | |
| 218.103 g/mol | chempirical lib | |
| Heavy Atom Count | 16 | 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 | 2.29422 | RDKit |
| 2.2942 | RDKit | |
| Molar Refractivity | 66.89500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 218.10 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 218.10 g/mol. Edit any field — others recompute live.
