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54593-83-8 molecular structure
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ethyl 1,2,2,2-tetrachloroethyl ethoxy(sulfanylidene)phosphonite

ChemBase ID: 126502
Molecular Formular: C6H11Cl4O3PS
Molecular Mass: 336.000501
Monoisotopic Mass: 333.89206256
SMILES and InChIs

SMILES:
ClC(OP(=S)(OCC)OCC)C(Cl)(Cl)Cl
Canonical SMILES:
CCOP(=S)(OC(C(Cl)(Cl)Cl)Cl)OCC
InChI:
InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3
InChIKey:
XFDJMIHUAHSGKG-UHFFFAOYSA-N

Cite this record

CBID:126502 http://www.chembase.cn/molecule-126502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1,2,2,2-tetrachloroethyl ethoxy(sulfanylidene)phosphonite
diethyl sulfanylidene(1,2,2,2-tetrachloroethoxy)phosphonite
IUPAC Traditional name
ethyl 1,2,2,2-tetrachloroethyl ethoxy(sulfanylidene)phosphonite
chlorethoxyfos
Synonyms
Chlorethoxyfos
(±)-O,O-Diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate
Chlorethoxyfos
CAS Number
54593-83-8
MDL Number
MFCD01704894
Beilstein Number
2505303
PubChem SID
162220835
PubChem CID
91655
Chemspider ID
82758
KEGG ID
C18677
Wikipedia Title
Chlorethoxyfos

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32456 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.121954  LogD (pH = 7.4) 4.121954 
Log P 4.121954  Molar Refractivity 70.1089 cm3
Polarizability 28.232016 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
128 °C expand Show data source
262.4 °F 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
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
26/27/28-36-50/53 expand Show data source
Safety Statements
26-28-36/37-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Toxic expand Show data source
GHS Hazard statements
H300-H310-H319-H330-H410 expand Show data source
GHS Precautionary statements
P260-P264-P273-P280-P284-P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C6H11Cl4O3PS expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32456 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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