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Molecule
(4-Hydroxyphenyl)Boronic Acid
CAS: 71597-85-8 · C6H7BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71597-85-8
- Molecular Formula
- C6H7BO3
- Molecular Mass
- 137.93 g/mol
Identifiers
CAS Registry Number
71597-85-8
SMILES
OB(O)c1ccc(O)cc1
InChI Key
COIQUVGFTILYGA-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8-10H
Names and Synonyms
- (4-Hydroxyphenyl)Boronic Acid Synonym
- Boronic acid, B-(4-hydroxyphenyl)- Synonym
- Boronic acid, (4-hydroxyphenyl)- Synonym
- Benzeneboronic acid, p-hydroxy- Synonym
- B-(4-Hydroxyphenyl)boronic acid Synonym
- (4-Hydroxyphenyl)boronic acid Synonym
- 4-Hydroxybenzeneboronic acid Synonym
- (p-Hydroxyphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.93 g/mol | CAS Common Chemistry |
| 137.93099999999998 g/mol | RDKit | |
| 138.048824484 g/mol | RDKit | |
| 137.931 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8-10H | CAS Common Chemistry |
| InChI Key | InChIKey=COIQUVGFTILYGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Hydroxyphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | -0.9280000000000004 | RDKit |
| -0.928 | RDKit | |
| Molar Refractivity | 37.932400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.929 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 137.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7BO3.
