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3-(5,5-Dimethyl-1,3,2-Dioxaborinan-2-Yl)Pyridine
CAS: 845885-86-1 | C10H14BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
845885-86-1
Molecular Formula:
C10H14BNO2
Molecular Mass:
191.04 g/mol
Names and Synonyms:
3-(5,5-Dimethyl-1,3,2-Dioxaborinan-2-Yl)Pyridine
Pyridine, 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-
3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
5,5-Dimethyl-2-(pyridin-3-yl)-1,3,2-dioxaborinane
Pyridine-3-boronic acid neopentyl glycol ester
5,5-Dimethyl-2-(3-pyridyl)-1,3,2-dioxaborinane
Identifiers:
SMILES:
CC1(C)COB(c2cccnc2)OC1
InChI:
InChI=1S/C10H14BNO2/c1-10(2)7-13-11(14-8-10)9-4-3-5-12-6-9/h3-6H,7-8H2,1-2H3
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 | 191.04 g/mol | CAS Common Chemistry |
| 191.039 g/mol | RDKit | |
| 191.111759088 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=C(C1)B2OCC(C)(C)CO2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14BNO2/c1-10(2)7-13-11(14-8-10)9-4-3-5-12-6-9/h3-6H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMEKTOQBDDVVBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.8498 | RDKit |
| Molar Refractivity | 55.31000000000004 | RDKit |
