thallium(3+) ion trifluoroacetate

• ChemBase ID: 99352
• Molecular Formular: C2F3O2Tl++
• Molecular Mass: 317.3987096
• Monoisotopic Mass: 317.9594659
• SMILES: FC(F)(F)C(=O)[O-].[Tl+3]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[Tl+3]
• InChI: InChI=1S/C2HF3O2.Tl/c3-2(4,5)1(6)7;/h(H,6,7);/q;+3/p-1
• InChIKey: OQXTXRWOVUXVEN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: thallium(3+) ion trifluoroacetate
• IUPAC Traditional name: thallium, ion trifluoroacetate
• Synonyms: Thallium(III) trifluoroacetate 97%

Database IDs

• CAS Number: 23586-53-0
• MDL Number: MFCD00000414
• PubChem SID: 162085622
• PubChem CID: 21116599

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169°C

Safety Information

• Storage Warning: Toxic