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(3-Cyanophenyl)Boronic Acid Pinacol Ester
CAS: 214360-46-0 | C13H16BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
214360-46-0
Molecular Formula:
C13H16BNO2
Molecular Mass:
229.09 g/mol
Names and Synonyms:
(3-Cyanophenyl)Boronic Acid Pinacol Ester
Benzonitrile, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
(3-Cyanophenyl)boronic acid pinacol ester
1,1,2,2-Tetramethyldimethylene (3-cyanophenyl)boronate
Identifiers:
SMILES:
CC1(C)OB(c2cccc(C#N)c2)OC1(C)C
InChI:
InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,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 |
|---|
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 | 229.09 g/mol | CAS Common Chemistry |
| 229.08799999999997 g/mol | RDKit | |
| 229.12740915199998 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIGQEPXOSAFKTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Cyanophenyl)boronic acid pinacol ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.8574799999999998 | RDKit |
| Molar Refractivity | 66.87300000000003 | RDKit |
