BIS(ETHYLENEDITHIO)TETRATHIAFULVALENE structure

3D Mol Similar

BIS(ETHYLENEDITHIO)TETRATHIAFULVALENE

: Iupac Name：2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,
6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine; CAS No.: 66946-48-3; Molecular Weight：384.69052; Modify Date.: 2022-11-23 10:11; Introduction:
RED LUSTROUS NEEDLES
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1. Names and Identifiers

: 1.1 Name; BIS(ETHYLENEDITHIO)TETRATHIAFULVALENE; 1.2 Synonyms; 1,3-Dithiolo[4,5-b][1,4]dithiin, 2-(5,6-dihydro-1,3-dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro- 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine 2-(5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiine 2-(5,6-Dihydro-1,3-dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-1,3-dithiolo[4,5-b][1,4]dithiin BEDT-TTF BEDT-TTF, Bi[5,6-dihydro-1,3-dithiolo[4,5-b][1,4]-dithiine-2-ylidene] BI[5,6-DIHYDRO-1,3-DITHIOLO[4,5-B][1,4]-DITHIINE-2-YLIDENE] Bis(ethylendithiolo)tetrathiafulvalene Bis(ethylenedithia)tetrathiafulvalene Bis(ethylenedithio)tetrathiafulvalene [Organic Electronic Material] BIS-ETHYLENDITHIO-TETRATHIAFULVALENE MFCD00059710; View all

1.3 CAS No.: 66946-48-3

1.4 CID: 633432

1.5 Molecular Formula: C10H8S8 (isomer)

1.6 Inchi: InChI=1S/C10H8S8/c1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7/h1-4H2

1.7 InChIkey: LZJCVNLYDXCIBG-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CSC2=C(S1)SC(=C3SC4=C(S3)SCCS4)S2

1.9 Isomers Smiles: C1CSC2=C(S1)SC(=C3SC4=C(S3)SCCS4)S2

2. Properties

2.1 Density: 1.831

2.1 Melting point: ~260 °C (dec.)(lit.)

2.1 Boiling point: 497.373°C at 760 mmHg

2.1 Refractive index: 1.966

2.1 Flash Point: 268.416°C

2.1 Precise Quality: 383.83900

2.1 PSA: 202.40000

2.1 logP: 6.28620

2.1 Solubility: Soluble in organic solvents.

2.2 Appearance: Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: RED LUSTROUS NEEDLES BIS(ETHYLENEDITHIO)TETRATHIAFULVALENESupplier

2.5 Water Solubility: soluble in organic solvents.

3. Safety and Handling

3.1 Safety Statements: S22;S24/25

3.1 RIDADR: NONH for all modes of transport

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

5. NMR Spectrum

6. Synthesis Route

66946-48-3Total: 64 Synthesis Route

74962-29-1 12 Suppliers

66946-48-3 17 Suppliers

Literatures:
Larsen, Jan; Lenoir, Christine Synthesis, 1989 , # 2 p. 134
Yield: ~96%

59089-89-3 14 Suppliers

66946-48-3 17 Suppliers

Literatures:
Yamashita, Yoshiro; Tomura, Masaaki; Tanaka, Shoji Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990 , # 12 p. 3358 - 3359
Yield: ~83%

64394-47-4 7 Suppliers

66946-48-3 17 Suppliers

Literatures:
Molecular Crystals and Liquid Crystals (1969-1991), , vol. 120, p. 341 - 344
Yield: null

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7. Precursor and Product

precursor:

355118-07-9

355117-90-7

355117-91-8

127252-32-8

74962-29-1

110521-58-9

490029-96-4

132765-35-6

128258-71-9

337965-53-4

355118-05-7

199927-76-9

160624-08-8

116341-76-5

337533-85-4

126522-13-2

64394-47-4

59089-89-3

64394-49-6

120627-40-9

88203-73-0

307543-47-1

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8. Other Information

8.0 Usage: It is used as a component for organic superconductors.

8.1 Mesh Entry Terms: BEDT-TTF

9. Computational chemical data

Molecular Weight: 384.69052g/mol
Molecular Formula: C₁₀H₈S₈
Compound Is Canonicalized: True
XLogP3-AA: 5
Exact Mass: 383.8391696
Monoisotopic Mass: 383.8391696
Complexity: 404
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 202
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwAAB4AAAAAAAAAAAAAAAAAQIAAAAgQAAAAAAAAEgAAAAAGAQAAAAAAACEQACAAAAAAAiAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Bis(ethylenedithio)tetrathiafulvalene