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Molecule
2-(3-Methoxyphenyl)-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane
CAS: 325142-84-5 · C13H19BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 325142-84-5
- Molecular Formula
- C13H19BO3
- Molecular Mass
- 234.10399999999996 g/mol
Identifiers
CAS Registry Number
325142-84-5
SMILES
COc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChI Key
DMKREZLZDOSDQU-UHFFFAOYSA-N
InChI
InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/h6-9H,1-5H3
Names and Synonyms
- 2-(3-Methoxyphenyl)-4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane Systematic Name
- 1,3,2-Dioxaborolane, 2-(3-methoxyphenyl)-4,4,5,5-tetramethyl- Synonym
- 2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- m-(Pinacolboryl)anisole Synonym
- 3-Methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene Synonym
- (3-Methoxyphenyl)boronic acid pinacol ester Synonym
- 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)anisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O(C1=CC=CC(=C1)B2OC(C)(C)C(O2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/h6-9H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMKREZLZDOSDQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | CAS Common Chemistry |
| Molecular Mass | 234.10399999999996 g/mol | RDKit |
| 234.14272486800002 g/mol | RDKit | |
| 234.104 g/mol | RDKit | |
| 234.102 g/mol | chempirical lib | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.9943999999999997 | RDKit |
| 1.9944 | RDKit | |
| Molar Refractivity | 68.71000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 234.10 g/mol | CAS Common Chemistry |
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 = 234.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19BO3.
