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Pyridin-3-Ylboronic Acid
CAS: 1692-25-7 | C5H6BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1692-25-7
Molecular Formula:
C5H6BNO2
Molecular Weight:
122.91999999999997 g/mol
Names and Synonyms:
Pyridin-3-Ylboronic Acid
Pyridin-3-ylboronic acid
Dihydroxy(3-pyridyl)borane
(3-Pyridinyl)boronic acid
3-Pyridylboronic acid
B-3-Pyridinylboronic acid
Boronic acid, 3-pyridinyl-
3-Pyridineboronic acid
Boronic acid, B-3-pyridinyl-
Identifiers:
SMILES:
OB(O)c1cccnc1
InChI:
InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H
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 | 122.91999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.04915883199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 53.35 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.2386000000000006 | RDKit |
| molecular_mass | 122.92 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H None | Legacy Database |
| cas-inchi-key | InChIKey=ABMYEXAYWZJVOV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pyridin-3-ylboronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.0626 | RDKit |
