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210578-56-6 molecular structure
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λ1-thallanylium 2-ethylhexanoate

ChemBase ID: 303262
Molecular Formular: C8H15O2Tl
Molecular Mass: 347.5868
Monoisotopic Mass: 348.08163172
SMILES and InChIs

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

Cite this record

CBID:303262 http://www.chembase.cn/molecule-303262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ1-thallanylium 2-ethylhexanoate
IUPAC Traditional name
λ1-thallanylium 2-ethylhexanoate
Synonyms
Thallium(I) 2-ethylhexanoate
2-乙基己酸铊(I)
CAS Number
210578-56-6
MDL Number
MFCD00070466

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar 36659 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.144522  H Acceptors
H Donor LogD (pH = 5.5) 2.2845745 
LogD (pH = 7.4) 0.563084  Log P 2.7984512 
Molar Refractivity 51.0862 cm3 Polarizability 15.86637 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Solid 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
UN1707 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II 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
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H300-H330-H373-H411 expand Show data source
GHS Precautionary statements
P260-P301+P310-P304+P340-P320-P330-P405-P501A expand Show data source
Purity
99.8% (metals basis) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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