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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

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Description

clear colorless to light yellow liquid

3-Octylthiophene Basic Attributes

Molecular Weight：

196.35

Exact Mass：

196.128571

DSSTox ID：

DTXSID40340735

HScode：

2934999090

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 °C3 mm Hg(lit.)

Flash Point：

>230 °F

Refractive Index：

n20/D 1.492(lit.)

Water Solubility：

soluble in organic solvents.

Storage Conditions：

0-6°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

20/21/22-36/37/38

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：

H302-H312-H315-H319-H332-H335

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

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).

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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