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2-Bromo-3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 452972-12-2 | C11H15BBrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452972-12-2
Molecular Formula:
C11H15BBrNO2
Molecular Mass:
283.96 g/mol
Names and Synonyms:
2-Bromo-3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
Pyridine, 2-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2-(2-Bromo-3-pyridyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Identifiers:
SMILES:
CC1(C)OB(c2cccnc2Br)OC1(C)C
InChI:
InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h5-7H,1-4H3
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 |
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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 | 283.96 g/mol | CAS Common Chemistry |
| 283.962 g/mol | RDKit | |
| 283.03792122000004 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=CC=C1B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h5-7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QAQDSIBZRCSYAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.1433 | RDKit |
| Molar Refractivity | 67.65300000000003 | RDKit |
