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2-Fluoronicotinic Acid
CAS: 393-55-5 | C6H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
393-55-5
Molecular Formula:
C6H4FNO2
Molecular Weight:
141.10099999999997 g/mol
Names and Synonyms:
2-Fluoronicotinic Acid
3-Pyridinecarboxylic acid, 2-fluoro-
Nicotinic acid, 2-fluoro-
2-Fluoro-3-pyridinecarboxylic acid
2-Fluoronicotinic acid
NSC 51588
Identifiers:
SMILES:
O=C(O)c1cccnc1F
InChI:
InChI=1S/C6H4FNO2/c7-5-4(6(9)10)2-1-3-8-5/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 141.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=CN=C1F None | Legacy Database |
| cas-inchi | InChI=1S/C6H4FNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=LLLVHTWJGWNRBD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 164-165 °C (decomp) None | Legacy Database |
| cas-name | 2-Fluoronicotinic acid None | Legacy Database |
| LogP | 0.9189 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.10099999999997 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.154299999999996 | RDKit |
