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B-(4-Chloro-3-Pyridinyl)Boronic Acid
CAS: 452972-10-0 | C5H5BClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452972-10-0
Molecular Formula:
C5H5BClNO2
Molecular Mass:
157.37 g/mol
Names and Synonyms:
B-(4-Chloro-3-Pyridinyl)Boronic Acid
Boronic acid, B-(4-chloro-3-pyridinyl)-
Boronic acid, (4-chloro-3-pyridinyl)-
B-(4-Chloro-3-pyridinyl)boronic acid
(4-Chloro-3-pyridyl)boronic acid
4-Chloropyridin-3-ylboronic acid
Identifiers:
SMILES:
OB(O)c1cnccc1Cl
InChI:
InChI=1S/C5H5BClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3,9-10H
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 | 157.37 g/mol | CAS Common Chemistry |
| 157.36499999999998 g/mol | RDKit | |
| 157.01018648 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CN=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=IMEPMEDDZNANPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(4-Chloro-3-pyridinyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| LogP | -0.5852000000000004 | RDKit |
| Molar Refractivity | 39.072600000000016 | RDKit |
