diammonium 5,5-dihydroxy-2,7-dimethyl-3,8-dioxo-1,4,6,9-tetraoxa-5-titanaspiro[4.4]nonane-5,5-diuide

• ChemBase ID: 303668
• Molecular Formular: C6H18N2O8Ti
• Molecular Mass: 294.08272
• Monoisotopic Mass: 294.05426185
• SMILES: CC1C(=O)O[Ti-2]2(O1)(OC(=O)C(C)O2)(O)O.[NH4+].[NH4+]
• Canonical SMILES: O=C1O[Ti-2]2(OC1C)(O)(O)OC(=O)C(O2)C.[NH4+].[NH4+]
• InChI: InChI=1S/2C3H5O3.2H3N.2H2O.Ti/c2*1-2(4)3(5)6;;;;;/h2*2H,1H3,(H,5,6);2*1H3;2*1H2;/q2*-1;;;;;+4/p-2
• InChIKey: XRASGLNHKOPXQL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 5,5-dihydroxy-2,7-dimethyl-3,8-dioxo-1,4,6,9-tetraoxa-5-titanaspiro[4.4]nonane-5,5-diuide
• IUPAC Traditional name: diammonium 5,5-dihydroxy-2,7-dimethyl-3,8-dioxo-1,4,6,9-tetraoxa-5-titanaspiro[4.4]nonane-5,5-diuide
• Synonyms: Titanium(IV) bis(ammonium lactato)dihydroxide; Dihydroxybis(ammonium lactato)titanium(IV); 二羟基双(乳酸铵)钛(IV)

Database IDs

• CAS Number: 65104-06-5
• EC Number: 247-428-6
• MDL Number: MFCD00072736

CALCULATED PROPERTIES

• Acid pKa: 16.805538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3919999
• LogD (pH = 7.4): 0.392
• Log P: -0.308
• Molar Refractivity: 38.5248 cm^3
• Polarizability: 19.337831 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: 47°C(118°F)
• Density: 1.21
• Refractive Index: 1.4380

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/38
• Safety Statements: 16-26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

Product Information

• Purity: 50% w/w aq. soln.