λ1-thallanylium 2-ethylhexanoate

• ChemBase ID: 303262
• Molecular Formular: C8H15O2Tl
• Molecular Mass: 347.5868
• Monoisotopic Mass: 348.08163172
• SMILES: CCCCC(CC)C(=O)[O-].[Tl+]
• Canonical SMILES: CCCCC(C(=O)[O-])CC.[Tl+]
• InChI: InChI=1S/C8H16O2.Tl/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
• InChIKey: CFZPRDHRMZJQFC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-thallanylium 2-ethylhexanoate
• IUPAC Traditional name: λ^1-thallanylium 2-ethylhexanoate
• Synonyms: Thallium(I) 2-ethylhexanoate; 2-乙基己酸铊(I)

Database IDs

• CAS Number: 210578-56-6
• MDL Number: MFCD00070466

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid

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: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 99.8% (metals basis)