dipotassium dihydrate [(carboxylatocarbonyl)oxy](oxo)titanio oxalate

• ChemBase ID: 158765
• Molecular Formular: C4H4K2O11Ti
• Molecular Mass: 354.13156
• Monoisotopic Mass: 353.85072061
• SMILES: C(=O)(C(=O)O[Ti](=O)OC(=O)C(=O)[O-])[O-].O.O.[K+].[K+]
• Canonical SMILES: O=C(C(=O)[O-])O[Ti](=O)OC(=O)C(=O)[O-].O.O.[K+].[K+]
• InChI: InChI=1S/2C2H2O4.2K.2H2O.O.Ti/c2*3-1(4)2(5)6;;;;;;/h2*(H,3,4)(H,5,6);;;2*1H2;;/q;;2*+1;;;;+2/p-4
• InChIKey: PGGRHIGITIPOBF-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium dihydrate [(carboxylatocarbonyl)oxy](oxo)titanio oxalate
• IUPAC Traditional name: dipotassium dihydrate [(carboxylatocarbonyl)oxy](oxo)titanio oxalate
• Synonyms: Potassium titanium oxide oxalate dihydrate; 双草酸氧化钛(IV)酸钾 二水合物

Database IDs

• CAS Number: 14402-67-6
• EC Number: 238-475-3
• MDL Number: MFCD00150592
• PubChem SID: 24848450; 162252901
• PubChem CID: 71312681

CALCULATED PROPERTIES

• Acid pKa: 0.87853074
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -6.3628464
• LogD (pH = 7.4): -6.569957
• Log P: 0.789
• Molar Refractivity: 50.1391 cm^3
• Polarizability: 14.877482 Å^3
• Polar Surface Area: 149.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% Ti basis
• Grade: technical
• Cation Traces: Fe: ≤10 mg/kg
• Antion Traces: chloride (Cl-): ≤100 mg/kg; sulfate (SO42-): ≤500 mg/kg
• Empirical Formula (Hill Notation): C4K2O9Ti · 2H2O