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Molecule
B-(4-Hydroxy-2-Methylphenyl)Boronic Acid
CAS: 493035-82-8 · C7H9BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 493035-82-8
- Molecular Formula
- C7H9BO3
- Molecular Mass
- 151.96 g/mol
Identifiers
CAS Registry Number
493035-82-8
SMILES
Cc1cc(O)ccc1B(O)O
InChI Key
OYIYNIONWDBJIF-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9-11H,1H3
Names and Synonyms
- B-(4-Hydroxy-2-Methylphenyl)Boronic Acid Common Name
- Boronic acid, B-(4-hydroxy-2-methylphenyl)- Synonym
- Boronic acid, (4-hydroxy-2-methylphenyl)- Synonym
- B-(4-Hydroxy-2-methylphenyl)boronic acid Synonym
- (4-Hydroxy-2-methylphenyl)boronic acid Synonym
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 |
| -0.6196 | RDKit | |
| Molar Refractivity | 42.669400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 151.956 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 151.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9BO3.
