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Molecule
5-Fluoro-4(3H)-Pyrimidinone
CAS: 671-35-2 · C4H3FN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 671-35-2
- Molecular Formula
- C4H3FN2O
- Molecular Mass
- 114.08 g/mol
Identifiers
CAS Registry Number
671-35-2
SMILES
Oc1ncncc1F
InChI Key
NBAHQCCWEKHGTD-UHFFFAOYSA-N
InChI
InChI=1S/C4H3FN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
Names and Synonyms
- 5-Fluoro-4(3H)-Pyrimidinone Synonym
- 4(3H)-Pyrimidinone, 5-fluoro- Synonym
- 4(1H)-Pyrimidinone, 5-fluoro- Synonym
- 4-Pyrimidinol, 5-fluoro- Synonym
- 5-Fluoro-4(3H)-pyrimidinone Synonym
- 4-Hydroxy-5-fluoropyrimidine Synonym
- 5-Fluoro-4-hydroxypyrimidine Synonym
- Fluoxydine Synonym
- 5-Fluoro-4-pyrimidinol Synonym
- Fluoxidine Synonym
- NSC 529068 Synonym
- Fluoxydin Synonym
- 5-Fluoropyrimidin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.08 g/mol | CAS Common Chemistry |
| 114.079 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=NC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C4H3FN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NBAHQCCWEKHGTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Fluoro-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 0.3212999999999999 | RDKit |
| 0.3213 | RDKit | |
| Molar Refractivity | 23.654799999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 114.022940936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 114.08 g/mol. Edit any field — others recompute live.
