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Molecule
Pyridine, 2,6-Dichloro-3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-
CAS: 1073371-78-4 · C11H14BCl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1073371-78-4
- Molecular Formula
- C11H14BCl2NO2
- Molecular Mass
- 273.96 g/mol
Identifiers
CAS Registry Number
1073371-78-4
SMILES
CC1(C)OB(c2ccc(Cl)nc2Cl)OC1(C)C
InChI Key
AOLXLWZJOQBPQX-UHFFFAOYSA-N
InChI
InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-8(13)15-9(7)14/h5-6H,1-4H3
Names and Synonyms
- Pyridine, 2,6-Dichloro-3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)- Systematic Name
- Pyridine, 2,6-dichloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 2,6-Dichloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
- 2,6-Dichloropyridine-3-boronicacidpinacolester Synonym
- 2,6-Dichloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.96 g/mol | CAS Common Chemistry |
| 273.95599999999996 g/mol | RDKit | |
| 273.956 g/mol | RDKit | |
| 273.948 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C(=CC1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-8(13)15-9(7)14/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AOLXLWZJOQBPQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridine, 2,6-dichloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 2.6876000000000007 | RDKit |
| 2.6876 | RDKit | |
| Molar Refractivity | 69.97300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 273.049464448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 273.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14BCl2NO2.
