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3-Fluoro-4-Nitropyridine
CAS: 13505-01-6 | C5H3FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13505-01-6
Molecular Formula:
C5H3FN2O2
Molecular Weight:
142.08899999999997 g/mol
Names and Synonyms:
3-Fluoro-4-Nitropyridine
Pyridine, 3-fluoro-4-nitro-
3-Fluoro-4-nitropyridine
Identifiers:
SMILES:
O=[N+]([O-])c1ccncc1F
InChI:
InChI=1S/C5H3FN2O2/c6-4-3-7-2-1-5(4)8(9)10/h1-3H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.09 g/mol | Legacy Database |
| cas-boiling-point | 62-64 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=CN=CC1F None | Legacy Database |
| cas-inchi | InChI=1S/C5H3FN2O2/c6-4-3-7-2-1-5(4)8(9)10/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=DIFITFKCBAVEAX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluoro-4-nitropyridine None | Legacy Database |
| LogP | 1.1289 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.08899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.017855556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.8494 | RDKit |
