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B-(4-Hydroxy-2-Methylphenyl)Boronic Acid
CAS: 493035-82-8 | C7H9BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
493035-82-8
Molecular Formula:
C7H9BO3
Molecular Mass:
151.96 g/mol
Names and Synonyms:
B-(4-Hydroxy-2-Methylphenyl)Boronic Acid
Boronic acid, B-(4-hydroxy-2-methylphenyl)-
Boronic acid, (4-hydroxy-2-methylphenyl)-
B-(4-Hydroxy-2-methylphenyl)boronic acid
(4-Hydroxy-2-methylphenyl)boronic acid
Identifiers:
SMILES:
Cc1cc(O)ccc1B(O)O
InChI:
InChI=1S/C7H9BO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9-11H,1H3
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 | 151.96 g/mol | CAS Common Chemistry |
| 151.958 g/mol | RDKit | |
| 152.064474548 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(O)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9BO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OYIYNIONWDBJIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(4-Hydroxy-2-methylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -0.61958 | RDKit |
| Molar Refractivity | 42.669400000000024 | RDKit |
