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Molecule
2,6-Dimethylphenylboronic Acid
CAS: 100379-00-8 · C8H11BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100379-00-8
- Molecular Formula
- C8H11BO2
- Molecular Mass
- 149.99 g/mol
Identifiers
CAS Registry Number
100379-00-8
SMILES
Cc1cccc(C)c1B(O)O
InChI Key
ZXDTWWZIHJEZOG-UHFFFAOYSA-N
InChI
InChI=1S/C8H11BO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5,10-11H,1-2H3
Names and Synonyms
- 2,6-Dimethylphenylboronic Acid Systematic Name
- Boronic acid, B-(2,6-dimethylphenyl)- Synonym
- 2,6-Xyleneboronic acid Synonym
- Boronic acid, (2,6-dimethylphenyl)- Synonym
- B-(2,6-Dimethylphenyl)boronic acid Synonym
- 2,6-Dimethylphenylboronic acid Synonym
- 2,6-Xylylboronic acid Synonym
- 2,6-Dimethylbenzeneboronic acid Synonym
- 2,6-Dimethylphenylboric acid Synonym
- 2,6-Dimethylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.99 g/mol | CAS Common Chemistry |
| 149.98600000000002 g/mol | RDKit | |
| 150.085209992 g/mol | RDKit | |
| 149.986 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11BO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5,10-11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXDTWWZIHJEZOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-130 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.016759999999999997 | RDKit |
| -0.0168 | RDKit | |
| Molar Refractivity | 45.74160000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 149.984 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 149.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11BO2.
