dichloro(oxo)titanium hydrochloride

• ChemBase ID: 156266
• Molecular Formular: Cl3HOTi
• Molecular Mass: 171.23334
• Monoisotopic Mass: 169.85724399
• SMILES: O=[Ti](Cl)Cl.Cl
• Canonical SMILES: Cl[Ti](=O)Cl.Cl
• InChI: InChI=1S/3ClH.O.Ti/h3*1H;;/q;;;;+2/p-2
• InChIKey: IZQLVOJUFOHMCE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(oxo)titanium hydrochloride
• IUPAC Traditional name: dichloro(oxo)titanium hydrochloride
• Synonyms: Titanium(IV) oxychloride - hydrochloric acid solution; 氯化氧钛(IV) - 盐酸 溶液

Database IDs

• CAS Number: 92344-13-3
• MDL Number: MFCD16661173
• PubChem SID: 24889231; 162250404
• PubChem CID: 16218732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9176
• LogD (pH = 7.4): 0.9176
• Log P: 0.9176
• Molar Refractivity: 13.7155 cm^3
• Polarizability: 8.265152 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.58 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1789
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• RID/ADR: UN 1789 8/PG 2

Product Information

• Purity: ~15% Ti basis; 38-42% HCl basis
• Linear Formula: TiOCl2 · (HCl)x