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5-Fluoro-3-Pyridinecarbonitrile
CAS: 696-42-4 | C6H3FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-42-4
Molecular Formula:
C6H3FN2
Molecular Weight:
122.10199999999998 g/mol
Names and Synonyms:
5-Fluoro-3-Pyridinecarbonitrile
3-Cyano-5-fluoropyridine
5-Fluoronicotinonitrile
5-Fluoropyridine-3-carbonitrile
5-Fluoro-3-cyanopyridine
5-Fluoro-3-pyridinecarbonitrile
Nicotinonitrile, 5-fluoro-
3-Pyridinecarbonitrile, 5-fluoro-
Identifiers:
SMILES:
N#Cc1cncc(F)c1
InChI:
InChI=1S/C6H3FN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.10 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=NC=C(F)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H3FN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H None | Legacy Database |
| cas-inchi-key | InChIKey=LQJWCPZRNHAVJD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Fluoro-3-pyridinecarbonitrile None | Legacy Database |
| LogP | 1.09238 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.10199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.028026316 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 36.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.91 | RDKit |
