bicyclo[3.1.1]triferroxane

• ChemBase ID: 127871
• Molecular Formular: Fe3O4
• Molecular Mass: 231.5326
• Monoisotopic Mass: 231.78447098
• SMILES: O1[Fe]2O[Fe]O[Fe]1O2
• Canonical SMILES: [Fe]1O[Fe]2O[Fe](O1)O2
• InChI: InChI=1S/3Fe.4O
• InChIKey: SZVJSHCCFOBDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[3.1.1]triferroxane
• IUPAC Traditional name: iron(II,iii) oxide
• Synonyms: ferrous ferric oxide; ferroso ferric oxide; iron(II,III) oxide; magnetite; black iron oxide; lodestone; rust; Iron(II,III) oxide

Database IDs

• CAS Number: 1317-61-9
• PubChem SID: 162222188
• PubChem CID: 16211978; 22833429
• CHEBI ID: 50821
• CHEMBL: 1201867
• Chemspider ID: 17215625
• Unique Ingredient Identifier: XM0M87F357
• Wikipedia Title: Iron(II,III)_oxide

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2848
• LogD (pH = 7.4): 2.2848
• Log P: 2.2848
• Molar Refractivity: 5.4008 cm^3
• Polarizability: 13.050556 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: black powder
• Melting Point: 1597 °C
• Density: 5.17 g/cm^3
• Refractive Index: 2.42