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2-Methoxy-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 445264-61-9 | C12H18BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
445264-61-9
Molecular Formula:
C12H18BNO3
Molecular Mass:
235.09 g/mol
Names and Synonyms:
2-Methoxy-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
Pyridine, 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2-(6-Methoxypyridin-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
(2-Methoxypyridin-5-yl)boronic acid pinacol ester
2-Methoxy-5-pyridineboronic acid pinacol ester
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin
Identifiers:
SMILES:
COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChI:
InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-7-10(15-5)14-8-9/h6-8H,1-5H3
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 | 235.09 g/mol | CAS Common Chemistry |
| 235.09199999999998 g/mol | RDKit | |
| 235.13797383600001 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(C=CC1OC)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-7-10(15-5)14-8-9/h6-8H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOGNDJLSYMJGPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.58 Ų | RDKit |
| LogP | 1.3893999999999997 | RDKit |
| Molar Refractivity | 66.50500000000004 | RDKit |
