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4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-3-Pyridinecarbonitrile
CAS: 878194-92-4 | C12H15BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
878194-92-4
Molecular Formula:
C12H15BN2O2
Molecular Mass:
230.08 g/mol
Names and Synonyms:
4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile
3-Cyanopyridine-4-boronic acid pinacol ester
Identifiers:
SMILES:
CC1(C)OB(c2ccncc2C#N)OC1(C)C
InChI:
InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-5-6-15-8-9(10)7-14/h5-6,8H,1-4H3
Key Properties
Melting Point
88 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 230.08 g/mol | CAS Common Chemistry |
| 230.076 g/mol | RDKit | |
| 230.12265812 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=NC=CC1B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-5-6-15-8-9(10)7-14/h5-6,8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LUDBQHAQFBWGNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.14 Ų | RDKit |
| LogP | 1.2524799999999998 | RDKit |
| Molar Refractivity | 64.66800000000003 | RDKit |
