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1027004-61-0 molecular structure
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methyltrioctylazanium 2-sulfanylbenzoate

ChemBase ID: 157394
Molecular Formular: C32H59NO2S
Molecular Mass: 521.88136
Monoisotopic Mass: 521.42665113
SMILES and InChIs

SMILES:
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.c1ccc(c(c1)C(=O)[O-])S
Canonical SMILES:
[O-]C(=O)c1ccccc1S.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C
InChI:
InChI=1S/C25H54N.C7H6O2S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;8-7(9)5-3-1-2-4-6(5)10/h5-25H2,1-4H3;1-4,10H,(H,8,9)/q+1;/p-1
InChIKey:
NJOSLBYBLJVAMY-UHFFFAOYSA-M

Cite this record

CBID:157394 http://www.chembase.cn/molecule-157394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyltrioctylazanium 2-sulfanylbenzoate
IUPAC Traditional name
trioctylmethylammonium thiosalicylate
Synonyms
Methyltrioctylammonium 2-mercaptobenzoate
Trioctylmethylammonium thiosalicylate
Methyltrioctylammonium thiosalicylate
三辛基甲基硫代水杨酸铵
甲基三辛基 2-巯基苯甲酸铵
甲基三辛基硫代水杨酸铵
CAS Number
1027004-61-0
MDL Number
MFCD07784443
PubChem SID
162251531
24846163
PubChem CID
16211126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
08354 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.334354  LogD (pH = 7.4) 5.334354 
Log P 5.334354  Molar Refractivity 132.7345 cm3
Polarizability 48.35746 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 22  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
<10 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95% (C) expand Show data source
Impurities
≤2% water expand Show data source
Empirical Formula (Hill Notation)
C32H59NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 08354 external link
Other Notes
Ionic Liquid which can extract heavy metals (Pb, Cu, Cd)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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