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B-(6-Chloro-4-Methyl-3-Pyridinyl)Boronic Acid
CAS: 913836-08-5 | C6H7BClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
913836-08-5
Molecular Formula:
C6H7BClNO2
Molecular Mass:
171.39 g/mol
Names and Synonyms:
B-(6-Chloro-4-Methyl-3-Pyridinyl)Boronic Acid
Boronic acid, B-(6-chloro-4-methyl-3-pyridinyl)-
Boronic acid, (6-chloro-4-methyl-3-pyridinyl)-
B-(6-Chloro-4-methyl-3-pyridinyl)boronic acid
(2-Chloro-4-methyl-pyridin-5-yl)boronic acid
(6-Chloro-4-methylpyridin-3-yl)boronic acid
2-Chloro-4-methylpyridine-5-boronic acid
Identifiers:
SMILES:
Cc1cc(Cl)ncc1B(O)O
InChI:
InChI=1S/C6H7BClNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3
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 | 171.39 g/mol | CAS Common Chemistry |
| 171.39200000000002 g/mol | RDKit | |
| 171.025836544 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=C(B(O)O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BClNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMDMMWUUIMJRAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(6-Chloro-4-methyl-3-pyridinyl)boronic acid | CAS Common Chemistry |
| 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 | 53.35000000000001 Ų | RDKit |
| LogP | -0.27678000000000014 | RDKit |
| Molar Refractivity | 43.80960000000002 | RDKit |
