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2-(5,5-Dimethyl-1,3,2-Dioxaborinan-2-Yl)Benzonitrile
CAS: 214360-47-1 | C12H14BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
214360-47-1
Molecular Formula:
C12H14BNO2
Molecular Mass:
215.06 g/mol
Names and Synonyms:
2-(5,5-Dimethyl-1,3,2-Dioxaborinan-2-Yl)Benzonitrile
Benzonitrile, 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-
2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
2-(2-Cyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
(2-Cyanophenyl)boronic acid 2,2-dimethylpropane-1,3-diol cyclic ester
2,2-Dimethyltrimethylene (2-cyanophenyl)boronate
Identifiers:
SMILES:
CC1(C)COB(c2ccccc2C#N)OC1
InChI:
InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3
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 | 215.06 g/mol | CAS Common Chemistry |
| 215.06099999999998 g/mol | RDKit | |
| 215.11175908799999 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1B2OCC(C)(C)CO2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHAYLPAKZXKQSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile | 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 | 42.25 Ų | RDKit |
| LogP | 1.32648 | RDKit |
| Molar Refractivity | 62.23000000000003 | RDKit |
