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TETRATHIAFULVALENE

CAS：31366-25-3
MW:204.35600
MF：C6H4S4

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 View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

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: 250-593-7

1.6 Molecular Formula: C6H4S4

1.7 Inchi: InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H

1.8 InChkey: 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 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 Description: Tetrathiafulvalene is a member of the class of fulvalenes that is ethene substituted by 1,3-dithiol-2-ylidene groups at positions 1 and 2. It is an organosulfur heterocyclic compound and a member of fulvalenes.

3.2 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

3.3 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 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

View all

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : parameter in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

31366-25-3Total: 25 Synthesis Route

255-55-0 1 Suppliers

31366-25-3 26 Suppliers

930-35-8 16 Suppliers

31366-25-3 26 Suppliers

View all

8. Precursor and Product

precursor:

53059-75-9

1863-66-7

255-55-0

96493-62-8

26314-39-6

75960-01-9

96913-54-1

57223-41-3

63822-38-8

930-35-8

product:

118148-28-0

137552-55-7

68128-94-9

68128-93-8

649774-43-6

564480-29-1

51501-77-0

63822-38-8

9. Computed Properties

Molecular Weight：204.35600g/mol
Molecular Formula：C₆H₄S₄
Compound Is Canonicalized：True
Exact Mass：2.5
XLogP3-AA：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==

10.Other Information

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.

Mesh Entry Terms: 1,4,5,8-tetrathiafulvalene

Manufacturing Info: 1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)-: ACTIVE

11. Toltal 24 Suppliers View more

Dayang Chem (Hangzhou) Co., Ltd.

^1YR

Tel: Update Time:2024/06/17

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Alfa Chemistry

^1YR

Tel: Update Time:2024/09/23

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Hangzhou Tianye chemicals Co., Ltd

^1YR

Tel: Update Time:2024/10/22

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Sino-Biochemical Laboratory Co., Ltd.

Tel: Update Time:2021/06/02

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Shanghai Forever Synthesis Co.,Ltd.

Tel: Update Time:2019/06/12

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12. Related Questions

: What is TETRATHIAFULVALENE and its Significance in Organic Chemistry?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..

13. Realated Product Infomation