Home > Compound List > Compound details
23586-53-0 molecular structure
click picture or here to close

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

ChemBase ID: 145458
Molecular Formular: C6F9O6Tl
Molecular Mass: 543.4295288
Monoisotopic Mass: 543.9295437
SMILES and InChIs

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

Cite this record

CBID:145458 http://www.chembase.cn/molecule-145458.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
23586-53-0
EC Number
245-761-1
MDL Number
MFCD00000414
PubChem SID
162239664
24849042
PubChem CID
16688118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16688118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1938  LogD (pH = 7.4) 3.1938 
Log P 3.1938  Molar Refractivity 38.1789 cm3
Polarizability 23.41563 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1707 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
26/28-33-51/53 expand Show data source
Safety Statements
13-28-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H330-H373-H411 expand Show data source
GHS Precautionary statements
P260-P264-P273-P284-P301 + P310-P310 expand Show data source
RID/ADR
UN 1707 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~42% Tl basis (RT) expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Impurities
Tl2O3 expand Show data source
Linear Formula
(CF3COO)3Tl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 150533 external link
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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle