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Sigma-Aldrich

1-Ethyl-4-ethynylbenzene

98%

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About This Item

Linear Formula:
CH3CH2C6H4C≡CH
CAS Number:
40307-11-7
Molecular Weight:
130.19
MDL number:
MFCD00173887
UNSPSC Code:
12352100
PubChem Substance ID:
24879780
NACRES:
NA.22

Assay

98%

refractive index

n20/D 1.5420 (lit.)

bp

30 °C/0.05 mmHg (lit.)

density

0.930 g/mL at 25 °C (lit.)

SMILES string

CCc1ccc(cc1)C#C

InChI

1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3

InChI key

ZNTJVJSUNSUMPP-UHFFFAOYSA-N

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General description

1-Ethyl-4-ethynylbenzene undergoes homocoupling reaction in the presence of copper(I) chloride (catalyst) and air (oxidant) to yield symmetrical 1,4-disubstituted 1,3-diyne.

Application

1-Ethyl-4-ethynylbenzene may be used to synthesize:
  • 2,4-bis[(4-ethylphenyl)ethynyl]-6-methoxy-1,3,5-triazine
  • 2-[(4-ethylphenyl)ethynyl]-4-methoxy-6-(phenylethynyl)-1,3,5-triazine
  • 2-chloro-4-[(4-ethylphenyl)ethynyl]-6-methoxy-1,3,5-triazine
  • 4-chloro-6-[(4-ethylphenyl)ethynyl]-N,N-diphenyl-1,3,5-triazin-2-amine

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

160.0 °F - closed cup

Flash Point(C)

71.1 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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CuCl-catalyzed green oxidative alkyne homocoupling without palladium, ligands and bases.
Yin K, et al.
Green Chemistry, 13(3), 591-593 (2011)
Linear and V-Shaped Alkynyl-1, 3, 5-triazines.
Gao P, et al.
European Journal of Organic Chemistry, 32, 7020-7027 (2015)

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