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Molecule
2-Fluoro-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 458532-86-0 · C11H15BFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 458532-86-0
- Molecular Formula
- C11H15BFNO2
- Molecular Mass
- 223.06 g/mol
Identifiers
CAS Registry Number
458532-86-0
SMILES
CC1(C)OB(c2ccnc(F)c2)OC1(C)C
InChI Key
PCLMNCBIXQQRMB-UHFFFAOYSA-N
InChI
InChI=1S/C11H15BFNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h5-7H,1-4H3
Names and Synonyms
- 2-Fluoro-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine Systematic Name
- Pyridine, 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
- 2-(2-Fluoropyridin-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 2-Fluoropyridine-4-boronic acid pinacol ester Synonym
- 2-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.06 g/mol | CAS Common Chemistry |
| 223.05599999999998 g/mol | RDKit | |
| 223.11798734 g/mol | RDKit | |
| 223.056 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=CC(=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BFNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h5-7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PCLMNCBIXQQRMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | 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 | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 1.5198999999999998 | RDKit |
| 1.5199 | RDKit | |
| Molar Refractivity | 59.91100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 223.054 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 223.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15BFNO2.
