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Molecule
2-(5,5-Dimethyl-1,3,2-Dioxaborinan-2-Yl)Benzonitrile
CAS: 214360-47-1 · C12H14BNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 214360-47-1
- Molecular Formula
- C12H14BNO2
- Molecular Mass
- 215.06 g/mol
Identifiers
CAS Registry Number
214360-47-1
SMILES
CC1(C)COB(c2ccccc2C#N)OC1
InChI Key
QHAYLPAKZXKQSE-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(5,5-Dimethyl-1,3,2-Dioxaborinan-2-Yl)Benzonitrile Synonym
- Benzonitrile, 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)- Synonym
- 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile Synonym
- 2-(2-Cyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane Synonym
- (2-Cyanophenyl)boronic acid 2,2-dimethylpropane-1,3-diol cyclic ester Synonym
- 2,2-Dimethyltrimethylene (2-cyanophenyl)boronate Synonym
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 | |
| 215.061 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 |
| 1.3265 | RDKit | |
| Molar Refractivity | 62.23000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 215.059 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 215.06 g/mol. Edit any field — others recompute live.
