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B-(2-Ethenylphenyl)Boronic Acid
CAS: 15016-42-9 | C8H9BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15016-42-9
Molecular Formula:
C8H9BO2
Molecular Weight:
147.97 g/mol
Names and Synonyms:
B-(2-Ethenylphenyl)Boronic Acid
2-Vinylbenzeneboronic acid
(2-Vinylphenyl)boronic acid
B-(2-Ethenylphenyl)boronic acid
Boronic acid, (2-ethenylphenyl)-
Benzeneboronic acid, o-vinyl-
Boronic acid, B-(2-ethenylphenyl)-
Identifiers:
SMILES:
C=Cc1ccccc1B(O)O
InChI:
InChI=1S/C8H9BO2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6,10-11H,1H2
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 |
|---|---|---|
| molecular_mass | 147.97 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=1C=CC=CC1C=C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9BO2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6,10-11H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QHFAXRHEKNHTDH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108-109 °C None | Legacy Database |
| cas-name | B-(2-Ethenylphenyl)boronic acid None | Legacy Database |
| LogP | 0.009399999999999964 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.97 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.069559928 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 46.358600000000024 | RDKit |
