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Molecule
2-Phenyl-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 879291-27-7 · C17H20BNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 879291-27-7
- Molecular Formula
- C17H20BNO2
- Molecular Mass
- 281.16 g/mol
Identifiers
CAS Registry Number
879291-27-7
SMILES
CC1(C)OB(c2ccc(-c3ccccc3)nc2)OC1(C)C
InChI Key
XLBHFDXPYKKVFI-UHFFFAOYSA-N
InChI
InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13/h5-12H,1-4H3
Names and Synonyms
- 2-Phenyl-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine Systematic Name
- Pyridine, 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.16 g/mol | CAS Common Chemistry |
| 281.16400000000004 g/mol | RDKit | |
| 281.164 g/mol | RDKit | |
| 281.162 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=C(C=CC1C=2C=CC=CC2)B3OC(C)(C)C(O3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13/h5-12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLBHFDXPYKKVFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 3.0478000000000014 | RDKit |
| 3.0478 | RDKit | |
| 3.24 | chempirical lib | |
| Molar Refractivity | 85.38900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 281.15870928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
|---|
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 = 281.16 g/mol. Edit any field — others recompute live.
