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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 Mass:
146.94 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
Key Properties
Melting Point
280 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.94 g/mol | CAS Common Chemistry |
| 146.94199999999998 g/mol | RDKit | |
| 147.049158832 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BNO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=CEBAHYWORUOILU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C | CAS Common Chemistry |
| Name | 4-Cyanophenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.25 Ų | RDKit |
| LogP | -0.7619200000000002 | RDKit |
| Molar Refractivity | 40.98260000000001 | RDKit |
