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Molecule
4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzonitrile
CAS: 171364-82-2 · C13H16BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 171364-82-2
- Molecular Formula
- C13H16BNO2
- Molecular Mass
- 229.09 g/mol
Identifiers
CAS Registry Number
171364-82-2
SMILES
CC1(C)OB(c2ccc(C#N)cc2)OC1(C)C
InChI Key
HOPDTPGXBZCBNP-UHFFFAOYSA-N
InChI
InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3
Names and Synonyms
- 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Benzonitrile Systematic Name
- Benzonitrile, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile Synonym
- 2-(4-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 4,4,5,5-Tetramethyl-2-(4-cyanophenyl)-1,3,2-dioxaborolane Synonym
- 4-(Cyanophenyl)boronic acid pinacol ester Synonym
- 1,1,2,2-Tetramethyldimethylene (4-cyanophenyl)boronate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.09 g/mol | CAS Common Chemistry |
| 229.088 g/mol | RDKit | |
| 229.127409152 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=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)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOPDTPGXBZCBNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile | 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 |
| 1.8575 | RDKit | |
| Molar Refractivity | 66.87300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 229.086 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 229.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16BNO2.
