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40210-84-2 molecular structure
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2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole; 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

ChemBase ID: 158470
Molecular Formular: C18H8N4S4
Molecular Mass: 408.54292
Monoisotopic Mass: 407.96318028
SMILES and InChIs

SMILES:
c1cc(=C(C#N)C#N)ccc1=C(C#N)C#N.C1=CS/C(=C/2\SC=CS2)/S1
Canonical SMILES:
C1=CS/C(=C\2/SC=CS2)/S1.N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N
InChI:
InChI=1S/C12H4N4.C6H4S4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;1-2-8-5(7-1)6-9-3-4-10-6/h1-4H;1-4H
InChIKey:
OIXMVDHMELKBDX-UHFFFAOYSA-N

Cite this record

CBID:158470 http://www.chembase.cn/molecule-158470.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; 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
IUPAC Traditional name
tetracyanoquinodimethane; tetrathiafulvalene
Synonyms
TCNQ-TTF
TTF-TCNQ
7,7,8,8-Tetracyanoquinodimethane Tetrathiafulvalene salt
Tetrathiafulvalene 7,7,8,8-tetracyanoquinodimethane salt
四硫富瓦烯-7,7,8,8-四氰二甲烷喹啉
四硫富瓦烯 7,7,8,8-四氰基对二次甲基苯醌盐
CAS Number
40210-84-2
MDL Number
MFCD10566936
PubChem SID
162252606
PubChem CID
9844358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
90548 external link Add to cart Please log in.
Data Source Data ID
PubChem 9844358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7475403  LogD (pH = 7.4) 0.7475403 
Log P 0.7475403  Molar Refractivity 61.1884 cm3
Polarizability 20.516354 Å3 Polar Surface Area 95.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~230 °C (dec.) 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
≥97.0% (CHNS) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C6H4S4 · C12H4N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 90548 external link
General description
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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