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(3-Hydroxyphenyl)Boronic Acid
CAS: 87199-18-6 | C6H7BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87199-18-6
Molecular Formula:
C6H7BO3
Molecular Weight:
137.93099999999998 g/mol
Names and Synonyms:
(3-Hydroxyphenyl)Boronic Acid
3-Hydroxybenzeneboronic acid
m-Hydroxybenzeneboronic acid
(3-Hydroxyphenyl)boronic acid
B-(3-Hydroxyphenyl)boronic acid
Benzeneboronic acid, m-hydroxy-
Boronic acid, (3-hydroxyphenyl)-
Boronic acid, B-(3-hydroxyphenyl)-
Identifiers:
SMILES:
OB(O)c1cccc(O)c1
InChI:
InChI=1S/C6H7BO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8-10H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.93099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.048824484 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 60.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9280000000000004 | RDKit |
| molecular_mass | 137.93 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=1C=CC=C(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7BO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8-10H None | Legacy Database |
| cas-inchi-key | InChIKey=WFWQWTPAPNEOFE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (3-Hydroxyphenyl)boronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.932400000000015 | RDKit |
