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3-Fluoropyridine
CAS: 372-47-4 | C5H4FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
372-47-4
Molecular Formula:
C5H4FN
Molecular Weight:
97.092 g/mol
Names and Synonyms:
3-Fluoropyridine
NSC 5078
3-Fluoropyridine
Pyridine, 3-fluoro-
Identifiers:
SMILES:
Fc1cccnc1
InChI:
InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 97.092 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.032777348 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2207000000000001 | RDKit |
| molecular_mass | 97.09 g/mol | Legacy Database |
| cas-boiling-point | 107.5 °C None | Legacy Database |
| cas-canonical-smile | FC=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=CELKOWQJPVJKIL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluoropyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.194999999999993 | RDKit |
