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2,6-Dimethylphenylboronic Acid
CAS: 100379-00-8 | C8H11BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100379-00-8
Molecular Formula:
C8H11BO2
Molecular Weight:
149.98600000000002 g/mol
Names and Synonyms:
2,6-Dimethylphenylboronic Acid
2,6-Xylylboronic acid
B-(2,6-Dimethylphenyl)boronic acid
2,6-Xyleneboronic acid
Boronic acid, B-(2,6-dimethylphenyl)-
2,6-Dimethylbenzeneboronic acid
2,6-Dimethylphenylboronic acid
2,6-Dimethylphenylboric acid
Boronic acid, (2,6-dimethylphenyl)-
2,6-Dimethylboronic acid
Identifiers:
SMILES:
Cc1cccc(C)c1B(O)O
InChI:
InChI=1S/C8H11BO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5,10-11H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/C8H11BO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5,10-11H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZXDTWWZIHJEZOG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 125-130 °C None | Legacy Database |
| cas-name | 2,6-Dimethylphenylboronic acid None | Legacy Database |
| LogP | -0.016759999999999997 | RDKit |
| molecular_mass | 149.99 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=1C(=CC=CC1C)C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.98600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.085209992 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.74160000000002 | RDKit |
