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178959-28-9 molecular structure
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chloro[2-(chloromercurio)-4,5-bis(dodecyloxy)-3,6-dimethylphenyl]mercury

ChemBase ID: 158178
Molecular Formular: C32H56Cl2Hg2O2
Molecular Mass: 944.87184
Monoisotopic Mass: 946.30702239
SMILES and InChIs

SMILES:
CCCCCCCCCCCCOc1c(c(c(c(c1OCCCCCCCCCCCC)C)[Hg]Cl)[Hg]Cl)C
Canonical SMILES:
CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(C)c(c(c1C)[Hg]Cl)[Hg]Cl
InChI:
InChI=1S/C32H56O2.2ClH.2Hg/c1-5-7-9-11-13-15-17-19-21-23-27-33-31-29(3)25-26-30(4)32(31)34-28-24-22-20-18-16-14-12-10-8-6-2;;;;/h5-24,27-28H2,1-4H3;2*1H;;/q;;;2*+1/p-2
InChIKey:
SSQLFLVGBOQWGG-UHFFFAOYSA-L

Cite this record

CBID:158178 http://www.chembase.cn/molecule-158178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chloro[2-(chloromercurio)-4,5-bis(dodecyloxy)-3,6-dimethylphenyl]mercury
IUPAC Traditional name
chloro[2-(chloromercurio)-4,5-bis(dodecyloxy)-3,6-dimethylphenyl]mercury
Synonyms
ETH 9033
3,6-Didodecyloxy-4,5-dimethyl-o-phenylene-bis(mercury chloride)
Chloride ionophore III
3,6-二十二烷氧基-4,5-二甲基-邻亚苯基-双(氯化汞)
氯离子载体 III
CAS Number
178959-28-9
MDL Number
MFCD00676703
PubChem SID
24854962
162252314
PubChem CID
4548421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
24894 external link Add to cart Please log in.
Data Source Data ID
PubChem 4548421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.2114  LogD (pH = 7.4) 10.2114 
Log P 10.2114  Molar Refractivity 161.5352 cm3
Polarizability 76.8953 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds 26  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Empirical Formula (Hill Notation)
C32H56Cl2Hg2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 24894 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Chloride selective ionophore for Cl--electrodes1
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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