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(3,5-Dimethylphenyl)Boronic Acid
CAS: 172975-69-8 | C8H11BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
172975-69-8
Molecular Formula:
C8H11BO2
Molecular Weight:
149.986 g/mol
Names and Synonyms:
(3,5-Dimethylphenyl)Boronic Acid
Boronic acid, B-(3,5-dimethylphenyl)-
Boronic acid, (3,5-dimethylphenyl)-
B-(3,5-Dimethylphenyl)boronic acid
(3,5-Dimethylphenyl)boronic acid
(3,5-Dimethylphenyl)dihydroxyborane
3,5-Dimethylbenzeneboronic acid
Identifiers:
SMILES:
Cc1cc(C)cc(B(O)O)c1
InChI:
InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)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 |
|---|---|---|
| molecular_mass | 149.99 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=1C=C(C=C(C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5,10-11H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DJGHSJBYKIQHIK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130-132 °C None | Legacy Database |
| cas-name | (3,5-Dimethylphenyl)boronic acid None | Legacy Database |
| LogP | -0.016759999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.986 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.08520999200002 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 | 45.74160000000003 | RDKit |
