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87314-49-6 molecular structure
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3,6-dichlorobenzene-1,2-dithiol

ChemBase ID: 158720
Molecular Formular: C6H4Cl2S2
Molecular Mass: 211.13196
Monoisotopic Mass: 209.91314749
SMILES and InChIs

SMILES:
c1cc(c(c(c1Cl)S)S)Cl
Canonical SMILES:
Sc1c(Cl)ccc(c1S)Cl
InChI:
InChI=1S/C6H4Cl2S2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
InChIKey:
AJCUDWCLDWDLNY-UHFFFAOYSA-N

Cite this record

CBID:158720 http://www.chembase.cn/molecule-158720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dichlorobenzene-1,2-dithiol
IUPAC Traditional name
3,6-dichlorobenzene-1,2-dithiol
Synonyms
3,6-Dichloro-1,2-benzenedithiol
CAS Number
87314-49-6
MDL Number
MFCD00216665
PubChem SID
162252856
24868015
PubChem CID
4547242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
442828 external link Add to cart Please log in.
Data Source Data ID
PubChem 4547242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2133114  LogD (pH = 7.4) 0.6775044 
Log P 3.3677495  Molar Refractivity 51.6872 cm3
Polarizability 20.201159 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.446791 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-60 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Impurities
<5% 1,2-benzenedithiol expand Show data source
Linear Formula
Cl2C6H2(SH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 442828 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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