dicaesium(1+) ion hexaoxohexatitanoxane-1,11-bis(olate)

• ChemBase ID: 139106
• Molecular Formular: Cs2O13Ti6
• Molecular Mass: 761.0051
• Monoisotopic Mass: 761.43246986
• SMILES: [O-][Ti](=O)O[Ti](=O)O[Ti](=O)O[Ti](=O)O[Ti](=O)O[Ti](=O)[O-].[Cs+].[Cs+]
• Canonical SMILES: O=[Ti](O[Ti](=O)O[Ti](=O)[O-])O[Ti](=O)O[Ti](=O)O[Ti](=O)[O-].[Cs+].[Cs+]
• InChI: InChI=1S/2Cs.13O.6Ti/q2*+1;;;;;;;;;;;;2*-1
• InChIKey: PCYQKPASRLFREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicaesium(1+) ion hexaoxohexatitanoxane-1,11-bis(olate)
• IUPAC Traditional name: dicaesium(1+) ion hexaoxohexatitanoxane-1,11-bis(olate)
• Synonyms: Cesium hexatitanate; Cesium titanate; 钛酸铯

Database IDs

• CAS Number: 98084-25-4
• MDL Number: MFCD00270177
• PubChem SID: 162233356
• PubChem CID: 71310211

CALCULATED PROPERTIES

• Acid pKa: 2.69897
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -5.957555
• LogD (pH = 7.4): -6.34611
• Log P: -1.8248
• Molar Refractivity: 18.2942 cm^3
• Polarizability: 27.542799 Å^3
• Polar Surface Area: 194.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.9% trace metals basis
• Linear Formula: Cs2Ti6O13