thallium(3+) ion tritrifluoroacetate

• ChemBase ID: 303725
• Molecular Formular: C6F9O6Tl
• Molecular Mass: 543.4295288
• Monoisotopic Mass: 543.9295437
• SMILES: C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Tl+3]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[Tl+3]
• InChI: InChI=1S/3C2HF3O2.Tl/c3*3-2(4,5)1(6)7;/h3*(H,6,7);/q;;;+3/p-3
• InChIKey: PSHNNUKOUQCMSG-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: thallium(3+) ion tritrifluoroacetate
• IUPAC Traditional name: thallium(3+) ion tritrifluoroacetate
• Synonyms: Thallic trifluoroacetate; Thallium(III) trifluoroacetate, tech.; Thallium(III) trifluoroacetate; 三氟乙酸铊(III), tech.; 三氟乙酸铊(III)

Database IDs

• CAS Number: 23586-53-0
• EC Number: 245-761-1
• MDL Number: MFCD00000414

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 24.491 cm^3
• Polarizability: 5.106112 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder; Solid
• Melting Point: 213°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: UN1707
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 26/28-33-51/53
• Safety Statements: 13-28-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H300-H330-H373-H411
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 95%