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3-Octylthiophene

3-Octylthiophene structure

CAS No:
65016-62-8
Formula:
C12H20S
Chemical Name:
3-Octylthiophene
Synonyms:
3-N-OCTYLTHIOPHENE;3-OCTYLTHIOPHENE;3-N-OCTYLTHIOPHENE , 94+% REMAINDER TETRADECANE;3-N-OCTYLTHIOPHENE 98+%;3-Octylthiophene,94%;3-Octylthiophene,90%;3-OCLylthiophene;3-Octylthiophene, 98.5%
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

clear colorless to light yellow liquid

3-Octylthiophene is an alkyl thiophene derivative. It has been synthesized by the reaction of 3-bromothiophene with octylmagnesium bromide.

3-Octylthiophene Basic Attributes

Molecular Weight：

196.35

Exact Mass：

196.128571

DSSTox ID：

DTXSID40340735

Color/Form：

Colorless

HScode：

29349990

Characteristics

PSA：

28.2

XLogP3：

6.1

Appearance：

Colorless Liquid

Density：

0.92 g/mL at 25 °C (lit.)

Melting Point：

-19.15°C (estimate)

Boiling Point：

106-107 °C/3 mmHg (lit.)

Flash Point：

>230 °F

Refractive Index：

n20/D1.492(lit.)

Water Solubility：

soluble in organic solvents.

Storage Conditions：

0-6°C

Critical Temperature & Pressure：

Keep in dark place,Sealed in dry,2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

Xn,Xi

safety instructions：

26-36-37/39

Marks：

Xn,Xi

Stability/Shelf Life：

Stable. Incompatible with strong oxidizing agents.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

20/21/22-36/37/38

GHS Classification：

|Warning|H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Octylthiophene Use and Manufacturing

Methods of Manufacturing

Compound 9 was synthesized from the reported process (Chochos CL, Economopoulos SP, Deimede V, Gregoriou VG, Lloyd MT, Malliaras GG, Kallitsis JK, et al. Synthesis of a soluble n-type cyano substituted polythiophene derivative: solar cells. J Phys Chem C 2007; 111: 10732-40).1-Bromooctane (28.7 mL)Was added dropwise to a solution of magnesium (4.63 g, 193 mmol) in anhydrous diethyl ether (130 mL). The mixture, And stirred in a nitrogen atmosphere for 2 h.The final Grignard reagent was added dropwise to a flask containing 3-bromothiophene (19 g, 116.6 mmol) and Ni (dppp) Cl2 (0.31 g, 0.571 mmol). After stirring and heating for 24 h, Contained in an ice bath, HCl (2N) was extracted with diethyl ether.The organic layer was dehydrated with sodium sulfate, Concentrated by evaporation under reduced pressure and purified by column chromatography with hexane to give a colorless oil (15.54 g, 68percent).

Uses

3-Octylthiophene is used as a starting material in the synthesis of the following 2,5-dibromo-3-octylthiophene, poly(3-butylthiophene)-b-poly(3-octylthiophene), a diblock copoly(3-alkylthiophene), regioregular poly(3-octylthiophene).

Computed Properties

Molecular Weight:196.35
XLogP3:6.1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:7
Exact Mass:196.12857181
Monoisotopic Mass:196.12857181
Topological Polar Surface Area:28.2
Heavy Atom Count:13
Complexity:112
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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