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Molecule
3-Cyanophenylboronic Acid
CAS: 150255-96-2 · C7H6BNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150255-96-2
- Molecular Formula
- C7H6BNO2
- Molecular Mass
- 146.94199999999998 g/mol
Identifiers
CAS Registry Number
150255-96-2
SMILES
N#Cc1cccc(B(O)O)c1
InChI Key
XDBHWPLGGBLUHH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
Names and Synonyms
- 3-Cyanophenylboronic Acid Systematic Name
- Boronic acid, B-(3-cyanophenyl)- Synonym
- Boronic acid, (3-cyanophenyl)- Synonym
- B-(3-Cyanophenyl)boronic acid Synonym
- 3-Cyanophenylboronic acid Synonym
- 3-Cyanobenzeneboronic acid Synonym
- (m-Cyanophenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N#CC1=CC=CC(=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=XDBHWPLGGBLUHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyanophenylboronic acid | CAS Common Chemistry |
| Molecular Mass | 146.94199999999998 g/mol | RDKit |
| 147.049158832 g/mol | RDKit | |
| 146.942 g/mol | RDKit | |
| 146.94 g/mol | chempirical lib | |
| 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 |
| -0.7619 | RDKit | |
| Molar Refractivity | 40.98260000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.94 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 146.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BNO2.
