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5-Fluoro-2(1H)-Pyridinone
CAS: 51173-05-8 | C5H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51173-05-8
Molecular Formula:
C5H4FNO
Molecular Mass:
113.09 g/mol
Names and Synonyms:
5-Fluoro-2(1H)-Pyridinone
2(1H)-Pyridinone, 5-fluoro-
5-Fluoro-2(1H)-pyridinone
5-Fluoro-2-pyridone
5-Fluoro-2-hydroxypyridine
5-Fluoro-2-pyridinone
5-Fluoropyridin-2-ol
2-Hydroxy-5-fluoropyridine
Identifiers:
SMILES:
Oc1ccc(F)cn1
InChI:
InChI=1S/C5H4FNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
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 | 113.09 g/mol | CAS Common Chemistry |
| 113.09100000000001 g/mol | RDKit | |
| 113.027691968 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(F)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4FNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KLULSYPVWLJZAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 0.9262999999999999 | RDKit |
| Molar Refractivity | 25.859799999999993 | RDKit |
