3,4-Ethylenedioxythiophene

Iupac Name：2,3-dihydrothieno[3,4-b][1,4]dioxine

Molecular Weight：142.172

Modify Date.: 2022-11-10 19:29

Introduction: Mainly used in the synthesis of conductive polymer PEDT, widely used in modern electronics industry. It is used as a reducing agent in synthetic gold nanoparticles; as the starting material for palladium-catalyzed arylation reactions; for synthesizing coupling polymers and co-polymers, and as a synthetic conductive polymer PEDT. View more+

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1. Names and Identifiers

1.1 Name: 3,4-Ethylenedioxythiophene
1.2 Synonyms: 2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXINE 2,3-DIHYDROTHIENO[3,4-B]-1,4-DIOXIN 2H,3H-Thieno[3,4-b][1,4]dioxine 3,4-ETHYLENEDIOXOTHIOPHENE 3,4-Ethylenedioxythiopene 3,4-Ethyleneoxythiophene AKOS BBS-00006360 EDOT K 192 Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro-

1.3 CAS No.: 126213-50-1

1.4 CID: 4421864

1.5 EINECS(EC#): 415-450-7; 603-128-0

1.6 Molecular Formula: C6H6O2S (isomer)

1.7 Inchi: InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2

1.8 InChIkey: GKWLILHTTGWKLQ-UHFFFAOYSA-N

1.9 Canonical Smiles: C1COC2=CSC=C2O1

1.10 Isomers Smiles: C1COC2=CSC=C2O1

2. Properties

2.1 Density: 1.331

2.1 Melting point: 10.5°C

2.1 Boiling point: 193℃

2.1 Refractive index: 1.5765

2.1 Flash Point: 110℃

2.1 Precise Quality: 142.00900

2.1 PSA: 46.70000

2.1 logP: 1.51930

2.1 Λmax: 260(CH2Cl2)nm

2.2 Appearance: near colorless to pale yellow liquid with slightly unpleasant ordr

2.3 Storage: 2-8°C

2.4 Chemical Properties: Light yellow liquid 3,4-EthylenedioxythiopheneSupplier

2.5 Water Solubility: 2.1 (g/l at 20 C) IN WATER

2.6 StorageTemp: 0-10°C

3. Safety and Handling

3.1 Symbol: GHS06;

3.1 Hazard Codes: Xn

3.1 Signal Word: DANGER

3.1 Risk Statements: R21/22;R36

3.1 Safety Statements: S26;S36

3.1 Packing Group: III

3.1 Hazard Class: 6.1

3.1 Hazard Declaration: H302; H311; H319

3.1 RIDADR: UN 2810

3.1 Caution Statement: P280; P305 + P351 + P338; P312

3.1 WGK Germany: 2

3.1 Safety: Hazard Codes:?Xn,Xi
Risk Statements: 21/22-36?
R21/22:Harmful in contact with skin and if swallowed.?
R36:Irritating to eyes.
Safety Statements: 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
RIDADR: UN 2810 6.1/PG 3
WGK Germany: 2

3.2 Specification: ?3,4-Ethylenedioxythiophene , its cas register number 126213-50-1. It also can be called?2,3-Dihydrothieno[3,4-b][1,4]dioxin?; 2,3-Dihydrothieno[3,4-b][1,4]dioxine ; and 2,3-Dihydro-thieno[3,4-b][1,4]dioxine?.?Its classification code are?TSCA Flag P [A commenced PMN (Premanufacture Notice) substance] and TSCA Flag S [Substance is identified in a proposed or final SNUR (Significant New Use Rule) under TSCA] .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H311 Toxic in contact with skin H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

126213-50-1Total: 8 Synthesis Route

18361-03-0 36 Suppliers

126213-50-1 286 Suppliers

Literatures:
Woon-Phil BAIK; Myongji University Patent: US2004/147765 A1, 2004 ; Location in patent: Page 3 ;
Yield: ~98%

195602-16-5

126213-50-1 286 Suppliers

Literatures:
Das, Soumyajit; Dutta, Pradip Kumar; Panda, Snigdha; Zade, Sanjio S. Journal of Organic Chemistry, 2010 , vol. 75, # 14 p. 4868 - 4871
Yield: ~70%

876607-67-9

126213-50-1 286 Suppliers

Literatures:
Heterocycles, , vol. 82, # 1 p. 449 - 460
Yield: null

View all

7. Precursor and Product

precursor:

51792-34-8

876607-67-9

1271145-38-0

1271330-69-8

195602-16-5

154934-13-1

1271145-22-2

107-21-1

18361-03-0

product :

204905-77-1

210473-92-0

211235-87-9

569665-30-1

1392224-24-6

640737-72-0

174508-31-7

250726-93-3

528870-51-1

925674-54-0

852054-42-3

8. Other Information

8.0 Usage: 3,4-Ethylenedioxythiophene is used as a monomer to synthesize the conductive polymers and used as a reductant in the one-pot synthesis of gold nanoparticles from chloroauric acid, as starting material used in palladium-catalyzed mono and bis-arylation reactions and in the synthesis of conjugated polymers and copolymers, with potential optical applications. It is also used in redox activity, electroactivity and conductivity.

8.1 Chemical Properties: Light yellow liquid

9. Computational chemical data

Molecular Weight: 142.172g/mol
Molecular Formula: C₆H₆O₂S
Compound Is Canonicalized: True
XLogP3-AA: 1.3
Exact Mass: 142.00885060
Monoisotopic Mass: 142.00885060
Complexity: 95.2
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 46.7
Heavy Atom Count: 9
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: AAADcYBgMABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAGgQAAAAACASk0AKgB4AABAiEAABCAAADCIAgKBAAiBIGiIgNJAAkIAgCCCKAAAAiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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