TETRATHIAFULVALENE
- Iupac Name：2-(1,3-dithiol-2-ylidene)-1,3-dithiole
- CAS No.: 31366-25-3
- Molecular Weight：204.35600
- Modify Date.: 2022-11-25 04:32
- Introduction: 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
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1. Names and Identifiers
- 1.1 Name
- TETRATHIAFULVALENE
- 1.2 Synonyms
1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)- 1,4,5,8-Tetrathiafulvalene 2-(1,3-Dithiol-2-ylidene)-1,3-dithiole 2-(2H-1,3-Dithiol-2-ylidene)-2H-1,3-dithiole NSC 222862 TTF Δ2,2′-Bi-1,3-dithiole
- 1.3 CAS No.
- 31366-25-3
- 1.4 CID
- 99451
- 1.5 EINECS(EC#)
- 250-593-7
- 1.6 Molecular Formula
- C6H4S4 (isomer)
- 1.7 Inchi
- InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H
- 1.8 InChIkey
- FHCPAXDKURNIOZ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CSC(=C2SC=CS2)S1
- 1.10 Isomers Smiles
- C1=CSC(=C2SC=CS2)S1
2. Properties
- 2.1 Density
- 1.636g/cm3
- 2.1 Melting point
- 117-120ºC
- 2.1 Boiling point
- 229ºC at 760mmHg
- 2.1 Refractive index
- 1.879
- 2.1 Flash Point
- 120.9ºC
- 2.1 Precise Quality
- 203.92000
- 2.1 PSA
- 101.20000
- 2.1 logP
- 4.01540
- 2.1 Solubility
- Insuluble (5.5E-3 g/L) (25 oC),
- 2.2 Λmax
- 369nm(CHCl3)(lit.)
- 2.3 Appearance
- Orange to Brown powder to crystal
- 2.4 Storage
- Air Sensitive. Light Sensitive. Ambient temperatures.
- 2.5 Chemical Properties
- ORANGE TO BROWNISH CRYSTALS OR CRYSTALLINE POWDER
- 2.6 Color/Form
- Orange to brownish
- 2.7 Water Solubility
- It is insoluble in water. Soluble in organic solvents.
- 2.8 StorageTemp
- 2-8°C
3. Use and Manufacturing
- 3.1 Purification Methods
- Recrystallise it from cyclohexane/hexane under an argon atmosphere [Kauzlarich et al. J Am Chem Soc 109 4561 1987]. [Beilstein 19/11 V 380.] TETRATHIAFULVALENESupplier
- 3.2 Usage
- 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
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- 43-52/53
- 4.1 Safety Statements
- S24/25
- 4.1 RIDADR
- UN 3335
- 4.1 WGK Germany
- 3
- 4.1 Sensitive
- Air & Light Sensitive
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H317 May cause an allergic skin reaction |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
31366-25-3Total: 25 Synthesis Route
9. Other Information
- 9.0 Usage
- Tetrathiafulvalene, holds wide application in HPLC, NMR. This heterocyclic compound contributed to the development of molecular electronics. They are used as a organic super conductors.
- 9.1 Mesh Entry Terms
- 1,4,5,8-tetrathiafulvalene
- 9.2 Manufacturing Info
- 1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)-: ACTIVE
10. Computational chemical data
- Molecular Weight: 204.35600g/mol
- Molecular Formula: C6H4S4
- Compound Is Canonicalized: True
- XLogP3-AA: 2.5
- Exact Mass: 203.91958482
- Monoisotopic Mass: 203.91958482
- Complexity: 182
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 101
- Heavy Atom Count: 10
- 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: AAADcYBgAABwAAAAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAACEQACAAAAAAAiAAAACAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
-
TETRATHIAFULVALENE (TTF), abbreviated as TTF, is an organic sulfur compound formed by the substitution of sulfur atoms at the 2,2'-positions of fulvalene. Its chemical formula is (H2C2S2C)2. Discovery..
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