λ1-thallanylium (2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate

• ChemBase ID: 303035
• Molecular Formular: C5HF6O2Tl
• Molecular Mass: 411.4339592
• Monoisotopic Mass: 411.96250059
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)C(F)(F)F.[Tl+]
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Tl+]
• InChI: InChI=1S/C5H2F6O2.Tl/c6-4(7,8)2(12)1-3(13)5(9,10)11;/h1,12H;/q;+1/p-1/b2-1-
• InChIKey: YHQMYQKZMHUWEZ-ODZAUARKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-thallanylium (2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• IUPAC Traditional name: λ^1-thallanylium (2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• Synonyms: Thallium(I) hexafluoroacetylacetonate; Thallium(I) hexafluoro-2,4-pentanedionate; 六氟乙酰丙酮铊(I)

Database IDs

• CAS Number: 15444-43-6
• MDL Number: MFCD00064761

CALCULATED PROPERTIES

• Acid pKa: 3.7387822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31378
• LogD (pH = 7.4): -1.2143137
• Log P: 2.0751166
• Molar Refractivity: 40.9013 cm^3
• Polarizability: 10.132205 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 130-132°C

Safety Information

• 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: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H300-H330-H373-H411
• GHS Precautionary statements: P280H-P273-P302+P352-P309-P310-P420A

Product Information

• Purity: 99%