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Molecule
4-Methyl-3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 1171891-31-8 · C12H18BNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1171891-31-8
- Molecular Formula
- C12H18BNO2
- Molecular Mass
- 219.09299999999996 g/mol
Identifiers
CAS Registry Number
1171891-31-8
SMILES
Cc1ccncc1B1OC(C)(C)C(C)(C)O1
InChI Key
GZYZXNXJTPRMKF-UHFFFAOYSA-N
InChI
InChI=1S/C12H18BNO2/c1-9-6-7-14-8-10(9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
Names and Synonyms
- 4-Methyl-3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine Systematic Name
- Pyridine, 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
- 4-methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine Synonym
- 4-Methylpyridine-3-boronic acid pinacol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N=1C=CC(=C(C1)B2OC(C)(C)C(O2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18BNO2/c1-9-6-7-14-8-10(9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GZYZXNXJTPRMKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | CAS Common Chemistry |
| Molecular Mass | 219.09299999999996 g/mol | RDKit |
| 219.143059216 g/mol | RDKit | |
| 219.093 g/mol | RDKit | |
| 219.091 g/mol | chempirical lib | |
| 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 | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 1.6892199999999997 | RDKit |
| 1.6892 | RDKit | |
| Molar Refractivity | 64.69000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 219.09 g/mol | CAS Common Chemistry |
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 = 219.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18BNO2.
