bis[(trifluoroacetyl)oxy]thallanyl 2,2,2-trifluoroacetate

• ChemBase ID: 145458
• Molecular Formular: C6F9O6Tl
• Molecular Mass: 543.4295288
• Monoisotopic Mass: 543.9295437
• SMILES: C(=O)(C(F)(F)F)O[Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)O[Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• 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: bis[(trifluoroacetyl)oxy]thallanyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: bis[(trifluoroacetyl)oxy]thallanyl 2,2,2-trifluoroacetate
• Synonyms: TTFA; Tris(trifluoroacetato)thallium; Thallic trifluoroacetate; Trifluoroacetic acid thallium(III) salt; Thallium(III) trifluoroacetate; 三氟乙酸 铊(III) 盐; 三氟醋酸铊; 三氟乙酸铊(III)

Database IDs

• CAS Number: 23586-53-0
• EC Number: 245-761-1
• MDL Number: MFCD00000414
• PubChem SID: 162239664; 24849042
• PubChem CID: 16688118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1938
• LogD (pH = 7.4): 3.1938
• Log P: 3.1938
• Molar Refractivity: 38.1789 cm^3
• Polarizability: 23.41563 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 213 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1707
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/28-33-51/53
• Safety Statements: 13-28-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H373-H411
• GHS Precautionary statements: P260-P264-P273-P284-P301 + P310-P310
• RID/ADR: UN 1707 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~42% Tl basis (RT)
• Grade: technical; technical grade
• Impurities: Tl2O3
• Linear Formula: (CF3COO)3Tl

DETAILS

Sigma Aldrich - 150533

Application
Oxidizing agent used in the synthesis of S-substituted cysteine peptides1 and proteins containing disulfide bonds.2
Packaging
5, 10, 50 g in glass bottle