Back to Search
2-Cyanophenylboronic Acid
CAS: 138642-62-3 | C7H6BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138642-62-3
Molecular Formula:
C7H6BNO2
Molecular Weight:
146.94199999999998 g/mol
Names and Synonyms:
2-Cyanophenylboronic Acid
Boronic acid, B-(2-cyanophenyl)-
Boronic acid, (2-cyanophenyl)-
B-(2-Cyanophenyl)boronic acid
2-Cyanophenylboronic acid
2-Cyanobenzeneboronic acid
[m-Cyanophenyl-4-yl]boronic acid
Identifiers:
SMILES:
N#Cc1ccccc1B(O)O
InChI:
InChI=1S/C7H6BNO2/c9-5-6-3-1-2-4-7(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.94 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=CC=CC1B(O)O None | Legacy Database |
| cas-inchi | InChI=1S/C7H6BNO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H None | Legacy Database |
| cas-inchi-key | InChIKey=NPLZNDDFVCGRAG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Cyanophenylboronic acid None | Legacy Database |
| LogP | -0.76192 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.98260000000001 | RDKit |
