Back to Search
Molecule
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
Identifiers
CAS Registry Number
957060-88-7
SMILES
COc1nccc(B(O)O)c1Cl
InChI Key
YQNAXOGPSUVHNU-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BClNO3/c1-12-6-5(8)4(7(10)11)2-3-9-6/h2-3,10-11H,1H3
Names and Synonyms
- B-(3-Chloro-2-Methoxy-4-Pyridinyl)Boronic Acid Common Name
- Boronic acid, B-(3-chloro-2-methoxy-4-pyridinyl)- Synonym
- B-(3-Chloro-2-methoxy-4-pyridinyl)boronic acid Synonym
- (3-Chloro-2-methoxypyridin-4-yl)boronic acid Synonym
- 3-Chloro-2-methoxypyridine-4-boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.39 g/mol | CAS Common Chemistry |
| 187.391 g/mol | RDKit | |
| 187.386 g/mol | chempirical lib | |
| 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 |
| 62.05 Ų | chempirical lib | |
| LogP | -0.5765999999999999 | RDKit |
| -0.5766 | RDKit | |
| Molar Refractivity | 45.624600000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 187.020751164 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
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 = 187.39 g/mol. Edit any field — others recompute live.
