Back to Search
2-Fluoroisonicotinic Acid
CAS: 402-65-3 | C6H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402-65-3
Molecular Formula:
C6H4FNO2
Molecular Weight:
141.101 g/mol
Names and Synonyms:
2-Fluoroisonicotinic Acid
4-Pyridinecarboxylic acid, 2-fluoro-
Isonicotinic acid, 2-fluoro-
2-Fluoro-4-pyridinecarboxylic acid
2-Fluoroisonicotinic acid
2-Fluoropyridine-4-carboxylic acid
NSC 402973
Identifiers:
SMILES:
O=C(O)c1ccnc(F)c1
InChI:
InChI=1S/C6H4FNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
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 | 141.101 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.022606588 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 50.19 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9189 | RDKit |
| molecular_mass | 141.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=CN=C(F)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H4FNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=JMPFWDWYGOWUFP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 195-197 °C None | Legacy Database |
| cas-name | 2-Fluoroisonicotinic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.154299999999996 | RDKit |
