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Phenylboronic Acid
CAS: 98-80-6 | C6H7BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-80-6
Molecular Formula:
C6H7BO2
Molecular Weight:
121.93199999999996 g/mol
Names and Synonyms:
Phenylboronic Acid
NSC 66487
Phenyldihydroxyborane
Dihydroxyphenylborane
Phenylboronic acid
B-Phenylboronic acid
Boric acid, phenyl-
Boronic acid, phenyl-
Benzeneboronic acid
Boronic acid, B-phenyl-
Identifiers:
SMILES:
OB(O)c1ccccc1
InChI:
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi-key | InChIKey=HXITXNWTGFUOAU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 219 °C None | Legacy Database |
| cas-name | Phenylboronic acid None | Legacy Database |
| wikipedia-name | Phenylboronic acid None | Legacy Database |
| LogP | -0.6336000000000004 | RDKit |
| molecular_mass | 121.93 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenylboronic_acid None | Legacy Database |
| cas-canonical-smile | OB(O)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.93199999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.05390986399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.267600000000016 | RDKit |
