titanium(4+) ion diammonium hydrate dioxalate oxidandiide

• ChemBase ID: 302766
• Molecular Formular: C4H10N2O10Ti
• Molecular Mass: 293.9966
• Monoisotopic Mass: 293.98149083
• SMILES: C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].O.[O-2].[Ti+4]
• Canonical SMILES: [O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-].[NH4+].[NH4+].O.[O-2].[Ti+4]
• InChI: InChI=1S/2C2H2O4.2H3N.H2O.O.Ti/c2*3-1(4)2(5)6;;;;;/h2*(H,3,4)(H,5,6);2*1H3;1H2;;/q;;;;;-2;+4/p-2
• InChIKey: BLRNDQJUSZIXEF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion diammonium hydrate dioxalate oxidandiide
• IUPAC Traditional name: titanium(4+) ion diammonium hydrate dioxalate oxidandiide
• Synonyms: Ammonium titanyloxalate; Ammonium bis(oxalato)oxotitanate(IV) hydrate, Puratronic®; 铵二(氧醛酸根)羰基钛酸(IV)水合物, Puratronic®

Database IDs

• CAS Number: 10580-03-7
• EC Number: 234-174-6
• MDL Number: MFCD00149620

CALCULATED PROPERTIES

• Acid pKa: 1.3639908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• Molar Refractivity: 36.1128 cm^3
• Polarizability: 5.6277657 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline Powder

Safety Information

• European Hazard Symbols: X
• UN Number: UN3288
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280-P302+P352-P322-P301+P312-P312-P501A

Product Information

• Purity: 99.998% (metals basis)