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3-DODECYLTHIOPHENE

3-DODECYLTHIOPHENE structure

CAS No:
104934-52-3
Formula:
C16H28S
Chemical Name:
3-DODECYLTHIOPHENE
Synonyms:
3-N-LAURYLTHIOPHENE;3-N-DODECYLTHIOPHENE;3-DODECYLTHIOPHENE;3-Laurylthiophene;3-DODECYLTHIOPHENE 97%;3-Dodecylthiophene,97%;1-(Thien-3-yl)dodecane;3-(Dodec-1-yl)thiophene
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

clear colorless to yellow liquid

3-Dodecylthiophene (3-DT) is a conjugating monomer that can be used as an active layer on semiconductors. It has good electronic properties and can be used in the development of p-type semiconducting polymers. It is mainly used in the formation of poly(3-dodecylthiophene) (P3DT) through electrochemical polymerization. P3DT can further be utilized for a variety of organic electronic based applications.

3-DODECYLTHIOPHENE Basic Attributes

Molecular Weight：

252.46

Exact Mass：

252.191177

DSSTox ID：

DTXSID40369961

Color/Form：

Colorless to Light yellow

HScode：

29339900

Characteristics

PSA：

28.2

XLogP3：

8.2

Appearance：

clear colorless to yellow liquid

Density：

0.902 g/mL at 25 °C (lit.)

Melting Point：

-0.15°C (estimate)

Boiling Point：

290 °C (lit.)

Flash Point：

>230 °F

Refractive Index：

n20/D1.488(lit.)

Storage Conditions：

0-6°C

Vapor Pressure：

0.000276mmHg at 25°C

Critical Temperature & Pressure：

2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

24/25

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

3-DODECYLTHIOPHENE Use and Manufacturing

Methods of Manufacturing

Under N2 atmosphere, To the possession of magnesium tablets(3.28 g, 0.135 mol), Anhydrous THF (30 mL)withA small amount of iodine mixture250 mL three-necked flask was added slowly1-bromododecane (28.75 g, 26.9 mL, 0.13 mol)In anhydrous THF (45 mL).The mixture was refluxed at 70 ° C for 2 hours, The system was cooled to room temperature with ice water, First Ni (dppp) Cl2 (0.54 g, 1.00 mmol) was added, A solution of 3-bromothiophene (16.31 g, 0.10 mol) in dry THF (40 mL) was slowly added.The mixed solution was stirred overnight at room temperature, The reaction was quenched by the addition of cold HCl (1.50 mol / L) aqueous solution.The crude product was extracted with dichloromethane, Dried over anhydrous magnesium sulfate, And further purified by a column separation and purification method (n-hexane as an eluent)To clarify the liquid (22.18 g, 88percent).3-Bromothiophene (3.26 g, 20 mmol) and Pd(dppf)C12CH2C12 (163.3 mg, 0.2 mmol) were dissolved in DIVIA (40 mL) and stirred at 80°C. The freshly prepared dodecylzinc(II) bromide was added dropwise. The reaction mixture was stirred at 80°C for 12 hours before cooled to room temperature. Hexane (50 mL) and saturated ammonium chloride solution (50 mL) were added. The mixture was stirred for 30 minutes and passed through a pad of Celite. The aqueous layer was extracted with hexane. The combined organic layer was washed with hydrochloric acid (1M) for three times, dried over Na2SO4 and concentrated under reduced pressure. The crude product was purified by flash column chromatography (silica gel, eluent: nhexane). The product was obtained as colorless oil (4.8 g, 95percent). The reaction is shown below.

Uses

Conductive polymer precursor

3-Dodecylthiophene is a reactant used to make semiconducting copolymers.

Computed Properties

Molecular Weight:252.5
XLogP3:8.2
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:11
Exact Mass:252.19117207
Monoisotopic Mass:252.19117207
Topological Polar Surface Area:28.2
Heavy Atom Count:17
Complexity:156
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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