dibarium(2+) ion titaniumtetrakis(olate)

• ChemBase ID: 126036
• Molecular Formular: Ba2O4Ti
• Molecular Mass: 386.5186
• Monoisotopic Mass: 387.73809878
• SMILES: [Ba+2].[Ba+2].[O-][Ti]([O-])([O-])[O-]
• Canonical SMILES: [O-][Ti]([O-])([O-])[O-].[Ba+2].[Ba+2]
• InChI: InChI=1S/2Ba.4O.Ti/q2*+2;4*-1
• InChIKey: JRPBQTZRNDNNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibarium(2+) ion titaniumtetrakis(olate)
• IUPAC Traditional name: dibarium(2+) ion titaniumtetrakis(olate)
• Synonyms: Barium titanate

Database IDs

• CAS Number: 12047-27-7
• PubChem SID: 162220377
• PubChem CID: 21225548; 6101006
• Chemspider ID: 10605734
• Wikipedia Title: Barium_titanate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1448007
• LogD (pH = 7.4): -2.1448
• Log P: -2.1448
• Molar Refractivity: 5.7716 cm^3
• Polarizability: 6.211973 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water; slightly soluble in dilute mineral acids; dissolves in concentrated sulfuric acid and hydrofluoric acid
• Apperance: white crystals
• Melting Point: 1625 °C
• Density: 6.02 g/cm^3, solid
• Odor: odorless
• Bandgap: 3.2 eV (300 K, single crystal)

Safety Information

• RTECS: XR1437333
• Risk Statements: R20/22
• Safety Statements: S28A, S37, and S45