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145889-57-2 molecular structure
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[3,4-dimethyl-2,5-bis(octyloxy)-6-{[(trifluoroacetyl)oxy]mercurio}phenyl]mercurio 2,2,2-trifluoroacetate

ChemBase ID: 156789
Molecular Formular: C28H40F6Hg2O6
Molecular Mass: 987.7840192
Monoisotopic Mass: 990.21419432
SMILES and InChIs

SMILES:
CCCCCCCCOc1c(c(c(c(c1[Hg]OC(=O)C(F)(F)F)[Hg]OC(=O)C(F)(F)F)OCCCCCCCC)C)C
Canonical SMILES:
CCCCCCCCOc1c(C)c(C)c(c(c1[Hg]OC(=O)C(F)(F)F)[Hg]OC(=O)C(F)(F)F)OCCCCCCCC
InChI:
InChI=1S/C24H40O2.2C2HF3O2.2Hg/c1-5-7-9-11-13-15-19-25-23-17-18-24(22(4)21(23)3)26-20-16-14-12-10-8-6-2;2*3-2(4,5)1(6)7;;/h5-16,19-20H2,1-4H3;2*(H,6,7);;/q;;;2*+1/p-2
InChIKey:
UMYVIFNPTFWRLT-UHFFFAOYSA-L

Cite this record

CBID:156789 http://www.chembase.cn/molecule-156789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3,4-dimethyl-2,5-bis(octyloxy)-6-{[(trifluoroacetyl)oxy]mercurio}phenyl]mercurio 2,2,2-trifluoroacetate
IUPAC Traditional name
[3,4-dimethyl-2,5-bis(octyloxy)-6-{[(trifluoroacetyl)oxy]mercurio}phenyl]mercurio 2,2,2-trifluoroacetate
Synonyms
ETH 9009
4,5-Dimethyl-3,6-dioctyloxy-o-phenylene-bis(mercurytrifluoroacetate)
Chloride ionophore II
4,5-二甲基-3,6-二辛氧基-邻亚苯基-双(三氟乙酸汞)
氯离子载体 II
CAS Number
145889-57-2
MDL Number
MFCD00214158
PubChem SID
162250926
24854970
PubChem CID
16685039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
24901 external link Add to cart Please log in.
Data Source Data ID
PubChem 16685039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.8812  LogD (pH = 7.4) 7.8812 
Log P 7.8812  Molar Refractivity 137.9072 cm3
Polarizability 67.363106 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds 24  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
177-179 °C 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
2025 expand Show data source
MSDS Link
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
26/27/28-33-50/53 expand Show data source
Safety Statements
13-28-36-45-60-61 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-H310-H330-H373-H410 expand Show data source
GHS Precautionary statements
P260-P264-P273-P280-P284-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2025 6.1/PG 2 expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C28H40F6Hg2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 24901 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore employed in solvent polymeric membrane electrodes for the assay of Cl- activity1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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