HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Fluoro-4-isocyanatobutane
4-Fluorobutyl isocyanate · Butane, 1-fluoro-4-isocyanato-
Identifiers & Physical Properties
| CAS No. | 353-16-2 |
|---|---|
| Molecular formula | C5H8FNO |
| Average molar mass | 117.12 g/mol |
| Monoisotopic mass | 117.05899204 g/mol |
| SMILES | O=C=NCCCCF |
| InChIKey | WPILDNCAFFGLCC-UHFFFAOYSA-N |
| PubChem CID | 9613 |
| DTXSID | DTXSID20956732 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 29.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 4 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 88.4 |
| Boiling point | 162°C (rough estimate) |
| Density | 1.0725 (estimate) |
| CAS DataBase Reference | 353-16-2 |