titanium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) oxidandiide

• ChemBase ID: 303865
• Molecular Formular: C10H14O5Ti
• Molecular Mass: 262.08216
• Monoisotopic Mass: 262.03206985
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[O-2].[Ti+4]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-2].[Ti+4]
• InChI: InChI=1S/2C5H8O2.O.Ti/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;/q;;-2;+4/p-2/b2*4-3-
• InChIKey: TZCRGMCICUOKQX-SUKNRPLKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) oxidandiide
• IUPAC Traditional name: titanium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) oxidandiide
• Synonyms: Bis(acetylacetonato)oxotitanium(IV); Titanyl acetylacetonate; Titanium(IV) oxide bis(2,4-pentanedionate); 乙酰丙酮氧化钛(IV)

Database IDs

• CAS Number: 14024-64-7
• EC Number: 237-861-9
• MDL Number: MFCD00013505

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 184^o dec.

Safety Information

• RTECS: XR2330000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A