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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 Mass:
149.99 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
Key Properties
Melting Point
130-132 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.99 g/mol | CAS Common Chemistry |
| 149.986 g/mol | RDKit | |
| 150.08520999200002 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5,10-11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJGHSJBYKIQHIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | (3,5-Dimethylphenyl)boronic 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 |
| Molar Refractivity | 45.74160000000003 | RDKit |
