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137897-99-5 molecular structure
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1,3-dichloro-5-[(3,5-dichlorophenyl)disulfanyl]benzene

ChemBase ID: 74271
Molecular Formular: C12H6Cl4S2
Molecular Mass: 356.11804
Monoisotopic Mass: 353.86650291
SMILES and InChIs

SMILES:
S(c1cc(cc(c1)Cl)Cl)Sc1cc(cc(c1)Cl)Cl
Canonical SMILES:
Clc1cc(SSc2cc(Cl)cc(c2)Cl)cc(c1)Cl
InChI:
InChI=1S/C12H6Cl4S2/c13-7-1-8(14)4-11(3-7)17-18-12-5-9(15)2-10(16)6-12/h1-6H
InChIKey:
JMQANWHMOHXBEA-UHFFFAOYSA-N

Cite this record

CBID:74271 http://www.chembase.cn/molecule-74271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dichloro-5-[(3,5-dichlorophenyl)disulfanyl]benzene
IUPAC Traditional name
1,3-dichloro-5-[(3,5-dichlorophenyl)disulfanyl]benzene
Synonyms
Bis(3,5-dichlorophenyl) disulfide
Bis(3,5-Dichlorophenyl)disulphide
3,3',5,5'-四氯二苯二硫醚
CAS Number
137897-99-5
137987-99-5
MDL Number
MFCD01862261
PubChem SID
24878561
162039190
PubChem CID
2735516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.9899235  LogD (pH = 7.4) 6.9899235 
Log P 6.9899235  Molar Refractivity 81.6794 cm3
Polarizability 33.566444 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-69 °C(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(Cl2C6H3S)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 541826 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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