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B-(3-Chloro-2-Methoxy-4-Pyridinyl)Boronic Acid
CAS: 957060-88-7 | C6H7BClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
957060-88-7
Molecular Formula:
C6H7BClNO3
Molecular Mass:
187.39 g/mol
Names and Synonyms:
B-(3-Chloro-2-Methoxy-4-Pyridinyl)Boronic Acid
Boronic acid, B-(3-chloro-2-methoxy-4-pyridinyl)-
B-(3-Chloro-2-methoxy-4-pyridinyl)boronic acid
(3-Chloro-2-methoxypyridin-4-yl)boronic acid
3-Chloro-2-methoxypyridine-4-boronic acid
Identifiers:
SMILES:
COc1nccc(B(O)O)c1Cl
InChI:
InChI=1S/C6H7BClNO3/c1-12-6-5(8)4(7(10)11)2-3-9-6/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 | 187.39 g/mol | CAS Common Chemistry |
| 187.391 g/mol | RDKit | |
| 187.020751164 g/mol | RDKit | |
| Canonical SMILES | ClC=1C(=NC=CC1B(O)O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BClNO3/c1-12-6-5(8)4(7(10)11)2-3-9-6/h2-3,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQNAXOGPSUVHNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Chloro-2-methoxy-4-pyridinyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.58 Ų | RDKit |
| LogP | -0.5765999999999999 | RDKit |
| Molar Refractivity | 45.624600000000015 | RDKit |
