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2,6-Dichloro-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 408492-27-3 | C11H14BCl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
408492-27-3
Molecular Formula:
C11H14BCl2NO2
Molecular Mass:
273.96 g/mol
Names and Synonyms:
2,6-Dichloro-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
Pyridine, 2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
2,6-Dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2-(2,6-Dichloro-4-pyridinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2,6-Dichloro-4-(pinacolboryl)pyridine
2,6-Dichloro-4-(4,4,5,5′-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2,6-Dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2,6-Dichloropyridine-4-boronic acid pinacol ester
(2,6-Dichloropyridin-4-yl)boronic acid pinacol ester
Identifiers:
SMILES:
CC1(C)OB(c2cc(Cl)nc(Cl)c2)OC1(C)C
InChI:
InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-8(13)15-9(14)6-7/h5-6H,1-4H3
Key Properties
Melting Point
118-119 °C
CAS Common Chemistry
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 | 273.96 g/mol | CAS Common Chemistry |
| 273.956 g/mol | RDKit | |
| 273.049464448 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(Cl)C=C(C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-8(13)15-9(14)6-7/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PEFDHAOFDBNZEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | 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 |
| LogP | 2.6876000000000007 | RDKit |
| Molar Refractivity | 69.97300000000003 | RDKit |
