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3-Fluoropyridine-4-Boronic Acid Pinacol Ester
CAS: 458532-88-2 | C11H15BFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
458532-88-2
Molecular Formula:
C11H15BFNO2
Molecular Mass:
223.06 g/mol
Names and Synonyms:
3-Fluoropyridine-4-Boronic Acid Pinacol Ester
Pyridine, 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
3-Fluoro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine
3-Fluoropyridine-4-boronic acid pinacol ester
2-(3-Fluoropyridin-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Identifiers:
SMILES:
CC1(C)OB(c2ccncc2F)OC1(C)C
InChI:
InChI=1S/C11H15BFNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3
Key Properties
Melting Point
110-115 °C (sublm) @ Solvent: Hexane, Dichloromethane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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 | |
| Canonical SMILES | FC=1C=NC=CC1B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BFNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLFGHAHGSVFKMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-115 °C (sublm) @ Solvent: Hexane, Dichloromethane | CAS Common Chemistry |
| Name | 3-Fluoropyridine-4-boronic acid pinacol ester | 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 |
| LogP | 1.5198999999999998 | RDKit |
| Molar Refractivity | 59.91100000000003 | RDKit |
