bis(hydroxytitaniumtris(ylium)) trisulfate

• ChemBase ID: 147597
• Molecular Formular: H2O14S3Ti2
• Molecular Mass: 417.93648
• Monoisotopic Mass: 417.75656034
• SMILES: O[Ti+3].O[Ti+3].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ti+3]O.[Ti+3]O
• InChI: InChI=1S/3H2O4S.2H2O.2Ti/c3*1-5(2,3)4;;;;/h3*(H2,1,2,3,4);2*1H2;;/q;;;;;2*+4/p-8
• InChIKey: GEXADUANBMINSZ-UHFFFAOYSA-F

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(hydroxytitaniumtris(ylium)) trisulfate
• IUPAC Traditional name: bis(hydroxytitaniumtris(ylium)) trisulfate
• Synonyms: Titanium(IV) oxysulfate solution; 硫酸氧钛(IV) 溶液

Database IDs

• CAS Number: 13825-74-6
• MDL Number: MFCD00216886
• PubChem SID: 24872968; 162241784; 24861065
• PubChem CID: 71311285

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

Physical Property

• Apperance: liquid
• Boiling Point: >100 °C
• Density: 1.361 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3264
• German water hazard class: 1; 2
• Hazard Class: 8
• Packing Group: 2; 3
• Risk Statements: 35; 38-41
• Safety Statements: 26-36/37/39-45; 26-39
• 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 3264 8/PG 2; UN 3264 8/PG 3

Product Information

• Purity: 1.9-2.1%; 99.99% trace metals basis
• Concentration: ~15 wt. % in dilute sulfuric acid
• Suitability: passes test for function test
• Impurities: sulfonic acid
• Quality: for determination of hydrogen peroxyde (H 15), according to DIN 38 409, part 15, DEV-18
• Linear Formula: TiOSO4

DETAILS

Sigma Aldrich - 495379

Packaging
1 L in glass bottle
250 mL in glass bottle