oxotitaniumbis(ylium) hydrate sulfate

• ChemBase ID: 158764
• Molecular Formular: H2O6STi
• Molecular Mass: 177.94428
• Monoisotopic Mass: 177.90515508
• SMILES: O.[O-]S(=O)(=O)[O-].O=[Ti+2]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[Ti+2]=O.O
• InChI: InChI=1S/H2O4S.H2O.O.Ti/c1-5(2,3)4;;;/h(H2,1,2,3,4);1H2;;/q;;;+2/p-2
• InChIKey: SWNAGNPMPHSIJF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: oxotitaniumbis(ylium) hydrate sulfate
• IUPAC Traditional name: oxotitaniumbis(ylium) hydrate sulfate
• Synonyms: Titanyl sulfate; Titanium(IV) oxysulfate; 氧硫化钛; 硫酸氧钛

Database IDs

• CAS Number: 13825-74-6
• MDL Number: MFCD00149873
• PubChem SID: 162252900; 24848459
• PubChem CID: 71312680

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 11.5274 cm^3
• Polarizability: 6.037845 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3260
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3260 8/PG 2

Product Information

• Purity: ≥29% Ti (as TiO2) basis
• Grade: technical
• Impurities: ≤17% free acid (as H2SO4); sulfonic acid
• Cation Traces: Fe: ≤500 mg/kg
• Antion Traces: chloride (Cl-): ≤500 mg/kg
• Linear Formula: TiOSO4 · aq