4-oxo-1,3-dioxa-2λ6-thia-4-titanacyclobutane-2,2-dione; sulfuric acid

• ChemBase ID: 158452
• Molecular Formular: H2O9S2Ti
• Molecular Mass: 258.00748
• Monoisotopic Mass: 257.86196994
• SMILES: OS(=O)(=O)O.O=S1(=O)O[Ti](=O)O1
• Canonical SMILES: OS(=O)(=O)O.O=[Ti]1OS(=O)(=O)O1
• InChI: InChI=1S/2H2O4S.O.Ti/c2*1-5(2,3)4;;/h2*(H2,1,2,3,4);;/q;;;+2/p-2
• InChIKey: DLRWTNIGAIBGCM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,3-dioxa-2λ^6-thia-4-titanacyclobutane-2,2-dione; sulfuric acid
• IUPAC Traditional name: 4-oxo-1,3-dioxa-2λ^6-thia-4-titanacyclobutane-2,2-dione; sulfuric acid
• Synonyms: Titanium(IV) oxysulfate - sulfuric acid solution; 硫酸氧钛-硫酸 溶液

Database IDs

• CAS Number: 123334-00-9
• MDL Number: MFCD00011270
• PubChem SID: 162252588; 24889232
• PubChem CID: 16211270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1401
• LogD (pH = 7.4): -0.1401
• Log P: -0.1401
• Molar Refractivity: 12.7849 cm^3
• Polarizability: 9.661133 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.32 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2796
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2796 8/PG 2

Product Information

• Purity: ~5% Ti basis; 27-31% H2SO4 basis
• Quality: for the detection of H2O2 and ether peroxides
• Linear Formula: TiOSO4 · (H2SO4)x

DETAILS

Sigma Aldrich - 89532

Packaging
1 L in glass bottle