Back to Search
Molecule
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 Mass
- 122.92 g/mol
Identifiers
CAS Registry Number
1692-25-7
SMILES
OB(O)c1cccnc1
InChI Key
ABMYEXAYWZJVOV-UHFFFAOYSA-N
InChI
InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H
Names and Synonyms
- Pyridin-3-Ylboronic Acid Common Name
- Boronic acid, B-3-pyridinyl- Synonym
- 3-Pyridineboronic acid Synonym
- Boronic acid, 3-pyridinyl- Synonym
- B-3-Pyridinylboronic acid Synonym
- 3-Pyridylboronic acid Synonym
- (3-Pyridinyl)boronic acid Synonym
- Dihydroxy(3-pyridyl)borane Synonym
- Pyridin-3-ylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.92 g/mol | CAS Common Chemistry |
| 122.91999999999997 g/mol | RDKit | |
| 123.04915883199999 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ABMYEXAYWZJVOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridin-3-ylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| 52.82 Ų | chempirical lib | |
| LogP | -1.2386000000000006 | RDKit |
| -1.2386 | RDKit | |
| Molar Refractivity | 34.0626 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.918 g/mol | chempirical lib |
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
Convert
Quick conversion
MW = 122.92 g/mol. Edit any field — others recompute live.
