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4-Cyanophenylboronic Acid
CAS: 126747-14-6 | C7H6BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126747-14-6
Molecular Formula:
C7H6BNO2
Molecular Weight:
146.94199999999998 g/mol
Names and Synonyms:
4-Cyanophenylboronic Acid
Boronic acid, B-(4-cyanophenyl)-
Boronic acid, (4-cyanophenyl)-
B-(4-Cyanophenyl)boronic acid
4-Cyanophenylboronic acid
4-Cyanobenzeneboronic acid
4-Cyanophenylboric acid
(p-Cyanophenyl)boronic acid
Identifiers:
SMILES:
N#Cc1ccc(B(O)O)cc1
InChI:
InChI=1S/C7H6BNO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H
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 | 146.94199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.049158832 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 64.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7619200000000002 | RDKit |
| molecular_mass | 146.94 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(C=C1)B(O)O None | Legacy Database |
| cas-inchi | InChI=1S/C7H6BNO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H None | Legacy Database |
| cas-inchi-key | InChIKey=CEBAHYWORUOILU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 280 °C None | Legacy Database |
| cas-name | 4-Cyanophenylboronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.98260000000001 | RDKit |
