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3339-80-8 molecular structure
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2-iodo-5-(5-iodothiophen-2-yl)thiophene

ChemBase ID: 144205
Molecular Formular: C8H4I2S2
Molecular Mass: 418.0563
Monoisotopic Mass: 417.78438813
SMILES and InChIs

SMILES:
c1cc(sc1c1ccc(s1)I)I
Canonical SMILES:
Ic1ccc(s1)c1ccc(s1)I
InChI:
InChI=1S/C8H4I2S2/c9-7-3-1-5(11-7)6-2-4-8(10)12-6/h1-4H
InChIKey:
QUQPGKLCKMUWCP-UHFFFAOYSA-N

Cite this record

CBID:144205 http://www.chembase.cn/molecule-144205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-5-(5-iodothiophen-2-yl)thiophene
IUPAC Traditional name
2-iodo-5-(5-iodothiophen-2-yl)thiophene
Synonyms
5,5′-Diiodo-2,2′-bithiophene
CAS Number
3339-80-8
MDL Number
MFCD00159576
PubChem SID
162238422
PubChem CID
642337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
737429 external link Add to cart Please log in.
Data Source Data ID
PubChem 642337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3646483  LogD (pH = 7.4) 5.3646483 
Log P 5.3646483  Molar Refractivity 70.0188 cm3
Polarizability 29.232197 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
165-170 °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
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
>97% expand Show data source
Empirical Formula (Hill Notation)
C8H4I2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 737429 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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