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2227-13-6 molecular structure
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1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene

ChemBase ID: 158090
Molecular Formular: C12H6Cl4S
Molecular Mass: 324.05304
Monoisotopic Mass: 321.89443191
SMILES and InChIs

SMILES:
c1cc(ccc1Sc1cc(c(cc1Cl)Cl)Cl)Cl
Canonical SMILES:
Clc1ccc(cc1)Sc1cc(Cl)c(cc1Cl)Cl
InChI:
InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
InChIKey:
QUWSDLYBOVGOCW-UHFFFAOYSA-N

Cite this record

CBID:158090 http://www.chembase.cn/molecule-158090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene
IUPAC Traditional name
tetrasul
Synonyms
2,4,4′,5-Tetrachlorodiphenyl sulfide
Tetrasul
2,4,4′,5-四氯二苯硫化物
杀螨好
CAS Number
2227-13-6
EC Number
218-761-4
MDL Number
MFCD00018649
Beilstein Number
1884271
PubChem SID
24862557
162252226
PubChem CID
16685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36568 external link Add to cart Please log in.
Data Source Data ID
PubChem 16685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.578174  LogD (pH = 7.4) 6.578174 
Log P 6.578174  Molar Refractivity 77.9613 cm3
Polarizability 30.524485 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
WQ3850000 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
2 expand Show data source
Risk Statements
21-52 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312-H412 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C12H6Cl4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36568 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

INTERNET

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