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5-Fluoropyridine-2-Carboxylic Acid
CAS: 107504-08-5 | C6H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107504-08-5
Molecular Formula:
C6H4FNO2
Molecular Mass:
141.10 g/mol
Names and Synonyms:
5-Fluoropyridine-2-Carboxylic Acid
2-Pyridinecarboxylic acid, 5-fluoro-
5-Fluoro-2-pyridinecarboxylic acid
5-Fluoropyridine-2-carboxylic acid
5-Fluoropicolinic acid
Identifiers:
SMILES:
O=C(O)c1ccc(F)cn1
InChI:
InChI=1S/C6H4FNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10)
Key Properties
Melting Point
156-158 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.10 g/mol | CAS Common Chemistry |
| 141.10099999999997 g/mol | RDKit | |
| 141.022606588 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JTKFIIQGMVKDNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 5-Fluoropyridine-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 0.9188999999999999 | RDKit |
| Molar Refractivity | 31.154299999999996 | RDKit |
