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Molecule
B-(4-Chloro-3-Pyridinyl)Boronic Acid
CAS: 452972-10-0 · C5H5BClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452972-10-0
- Molecular Formula
- C5H5BClNO2
- Molecular Mass
- 157.37 g/mol
Identifiers
CAS Registry Number
452972-10-0
SMILES
OB(O)c1cnccc1Cl
InChI Key
IMEPMEDDZNANPY-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3,9-10H
Names and Synonyms
- B-(4-Chloro-3-Pyridinyl)Boronic Acid Common Name
- Boronic acid, B-(4-chloro-3-pyridinyl)- Synonym
- Boronic acid, (4-chloro-3-pyridinyl)- Synonym
- B-(4-Chloro-3-pyridinyl)boronic acid Synonym
- (4-Chloro-3-pyridyl)boronic acid Synonym
- 4-Chloropyridin-3-ylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.37 g/mol | CAS Common Chemistry |
| 157.36499999999998 g/mol | RDKit | |
| 157.365 g/mol | RDKit | |
| 157.36 g/mol | chempirical lib | |
| 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 |
| 52.82 Ų | chempirical lib | |
| LogP | -0.5852000000000004 | RDKit |
| -0.5852 | RDKit | |
| Molar Refractivity | 39.072600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.01018648 g/mol | RDKit |
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
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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 = 157.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BClNO2.
