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5-Fluoro-4(3H)-Pyrimidinone
CAS: 671-35-2 | C4H3FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
671-35-2
Molecular Formula:
C4H3FN2O
Molecular Weight:
114.079 g/mol
Names and Synonyms:
5-Fluoro-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 5-fluoro-
4(1H)-Pyrimidinone, 5-fluoro-
4-Pyrimidinol, 5-fluoro-
5-Fluoro-4(3H)-pyrimidinone
4-Hydroxy-5-fluoropyrimidine
5-Fluoro-4-hydroxypyrimidine
Fluoxydine
5-Fluoro-4-pyrimidinol
Fluoxidine
NSC 529068
Fluoxydin
5-Fluoropyrimidin-4(3H)-one
Identifiers:
SMILES:
Oc1ncncc1F
InChI:
InChI=1S/C4H3FN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.08 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=NC=C1F None | Legacy Database |
| cas-inchi | InChI=1S/C4H3FN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NBAHQCCWEKHGTD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 204-205 °C @ Solvent: Water None | Legacy Database |
| cas-name | 5-Fluoro-4(3H)-pyrimidinone None | Legacy Database |
| LogP | 0.3212999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.079 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.022940936 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.654799999999998 | RDKit |
