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3-Fluoro-4-Pyridinol
CAS: 22282-73-1 | C5H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22282-73-1
Molecular Formula:
C5H4FNO
Molecular Mass:
113.09 g/mol
Names and Synonyms:
3-Fluoro-4-Pyridinol
4-Pyridinol, 3-fluoro-
3-Fluoro-4-pyridinol
3-Fluoropyridin-4-ol
3-Fluoro-1H-pyridin-4-one
3-Fluoro-4-hydroxypyridine
Identifiers:
SMILES:
O=c1cc[nH]cc1F
InChI:
InChI=1S/C5H4FNO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8)
Key Properties
Melting Point
153 °C
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 | 113.09 g/mol | CAS Common Chemistry |
| 113.091 g/mol | RDKit | |
| 113.027691968 g/mol | RDKit | |
| Canonical SMILES | FC=1C=NC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4FNO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=HTXNVGYNXOGIQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | 3-Fluoro-4-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 0.514 | RDKit |
| Molar Refractivity | 27.020699999999998 | RDKit |
