[(carboxycarbonyl)oxy](oxo)titanio hydrogen oxalate diamine hydrate

• ChemBase ID: 150940
• Molecular Formular: C4H10N2O10Ti
• Molecular Mass: 293.9966
• Monoisotopic Mass: 293.98149083
• SMILES: C(=O)(C(=O)O[Ti](=O)OC(=O)C(=O)O)O.N.N.O
• Canonical SMILES: O=C(C(=O)O)O[Ti](=O)OC(=O)C(=O)O.N.N.O
• 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/p-2
• InChIKey: REMIUWSURLZSBL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(carboxycarbonyl)oxy](oxo)titanio hydrogen oxalate diamine hydrate
• IUPAC Traditional name: [(carboxycarbonyl)oxy](oxo)titanio hydrogen oxalate diamine hydrate
• Synonyms: Ammonium bis(oxalato)oxotitanate(IV); Ammonium titanyl oxalate monohydrate; 铵二(氧醛酸根)羰基钛酸(IV); 草酸氧钛铵 一水合物

Database IDs

• CAS Number: 10580-03-7
• EC Number: 234-174-6
• MDL Number: MFCD00149620
• PubChem SID: 162245099; 24853765
• PubChem CID: 53393452

CALCULATED PROPERTIES

• Acid pKa: 0.87853074
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -6.3628464
• LogD (pH = 7.4): -6.569957
• Log P: 0.789
• Molar Refractivity: 28.4649 cm^3
• Polarizability: 15.119593 Å^3
• Polar Surface Area: 144.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystals and lumps

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99.998% trace metals basis
• Linear Formula: (NH4)2TiO(C2O4)2 · H2O

DETAILS

Sigma Aldrich - 229989

Packaging
10, 100 g in poly bottle