| Catalog | OFC1306054 |
| CAS | 1306-05-4 |
| Category | Fluorinated Metal Phosphates |
| Synonyms | Calcium fluorophosphate |
| Purity | >99% |
| MDL Number | MFCD00285511 |
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| IUPAC Name | pentacalcium; fluoride; triphosphate |
| InChI | InChI=1S/5Ca.FH.3H3O4P/c;;;;;;3*1-5(2,3)4/h;;;;;1H;3*(H3,1,2,3,4)/q5*+2;;;;/p-10 |
| InChI Key | VSIIXMUUUJUKCM-UHFFFAOYSA-D |
| Isomeric SMILES | [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[F-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] |
| Canonical SMILES | [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[F-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] |
| EC Number | 215-144-1 |
| Molecular Formula | Ca5FO12P3 |
| Molecular Weight | 504.3 |
| Melting Point | 1644 °C |
| Density | 3.1-3.2 g/cm3 |
| Appearance | Off-white to brown target |
| Solubility | Soluble in water |
| Storage | Ambient temperatures |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 0 |
| Exact Mass | 503.671619 |
| Monoisotopic Mass | 503.671619 |
| Topological Polar Surface Area | 259Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 36.8 |
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