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2-(4-Fluorophenyl)Pyridine
CAS: 58861-53-3 | C11H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58861-53-3
Molecular Formula:
C11H8FN
Molecular Mass:
173.19 g/mol
Names and Synonyms:
2-(4-Fluorophenyl)Pyridine
Pyridine, 2-(4-fluorophenyl)-
2-(4-Fluorophenyl)pyridine
2-(p-Fluorophenyl)pyridine
Identifiers:
SMILES:
Fc1ccc(-c2ccccn2)cc1
InChI:
InChI=1S/C11H8FN/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H
Key Properties
Melting Point
39-41 °C
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 | 173.19 g/mol | CAS Common Chemistry |
| 173.064077476 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8FN/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=MHWIDTQQBWGUCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-41 °C | CAS Common Chemistry |
| Name | 2-(4-Fluorophenyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.8877000000000006 | RDKit |
| Molar Refractivity | 49.63100000000002 | RDKit |
