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31366-25-3 molecular structure
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2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole

ChemBase ID: 129814
Molecular Formular: C6H4S4
Molecular Mass: 204.35596
Monoisotopic Mass: 203.91958413
SMILES and InChIs

SMILES:
C1=CS/C(=C/2\SC=CS2)/S1
Canonical SMILES:
C1=CS/C(=C\2/SC=CS2)/S1
InChI:
InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H
InChIKey:
FHCPAXDKURNIOZ-UHFFFAOYSA-N

Cite this record

CBID:129814 http://www.chembase.cn/molecule-129814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole
IUPAC Traditional name
tetrathiafulvalene
Synonyms
Δ2,2,-Bi-1,3-dithiole
Δ2,2′-Bi-1,3-dithiole
TTF
Tetrathiafulvalene
Δ2,2-bi-1,3-dithiole
Tetrathiafulvalene
Δ2,2′-双-1,3-二硫杂环戊二烯
四硫富瓦烯
CAS Number
31366-25-3
EC Number
250-593-7
MDL Number
MFCD00005492
Beilstein Number
1617956
Merck Index
149242
PubChem SID
24851038
162224101
PubChem CID
99451
CHEBI ID
52444
Chemspider ID
89848
Wikipedia Title
Tetrathiafulvalene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3371656  LogD (pH = 7.4) 2.3371656 
Log P 2.3371656  Molar Refractivity 75.3814 cm3
Polarizability 21.944447 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insoluble in water,
soluble in organic
solvents
expand Show data source
Apperance
yellow solid expand Show data source
Melting Point
116-119 °C expand Show data source
116-119 °C(lit.) expand Show data source
116-120°C expand Show data source
Boiling Point
decomp. expand Show data source
Density
? g/cm3 expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
43 expand Show data source
52/53 expand Show data source
Safety Statements
24-37 expand Show data source
36/37 expand Show data source
61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
Main Hazard
combustible expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P363-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C6H4S4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 183180 external link
Application
Electron donor for supramolecular synthesis,1 charge-transfer complex synthesis2 with 7,7,8,8-tetracyanoquinodimethane (cat. no. 157635), and for electron transfer to diazonium salts.3
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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