oxotitaniumbis(ylium) sulfuric acid hydrate sulfate

• ChemBase ID: 145966
• Molecular Formular: H4O10S2Ti
• Molecular Mass: 276.02276
• Monoisotopic Mass: 275.87253463
• SMILES: O.OS(=O)(=O)O.[O-]S(=O)(=O)[O-].O=[Ti+2]
• Canonical SMILES: OS(=O)(=O)O.[O-]S(=O)(=O)[O-].[Ti+2]=O.O
• InChI: InChI=1S/2H2O4S.H2O.O.Ti/c2*1-5(2,3)4;;;/h2*(H2,1,2,3,4);1H2;;/q;;;;+2/p-2
• InChIKey: JVSDNJRFNOUECZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: oxotitaniumbis(ylium) sulfuric acid hydrate sulfate
• IUPAC Traditional name: oxotitaniumbis(ylium) sulfuric acid hydrate sulfate
• Synonyms: Titanium(IV) oxysulfate - sulfuric acid hydrate; 硫酸氧钛-硫酸 水合物

Database IDs

• CAS Number: 123334-00-9
• MDL Number: MFCD00150565
• PubChem SID: 24870118; 162240166; 24860210
• PubChem CID: 71311196

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 13.7708 cm^3
• Polarizability: 6.279968 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder and chunks

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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3260 8/PG 2

Product Information

• Purity: 99.99% trace metals basis
• Quality: synthesis grade
• Linear Formula: TiOSO4 · xH2SO4 · xH2O

DETAILS

Sigma Aldrich - 463914

Packaging
10 g in poly bottle

Sigma Aldrich - 333980

Packaging
100, 500 g in glass bottle