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117706

Sigma-Aldrich

Phenylacetylene

98%

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Synonym(s):
Ethynylbenzene
Linear Formula:
C6H5CCH
CAS Number:
Molecular Weight:
102.13
Beilstein/REAXYS Number:
605461
MDL number:
PubChem Substance ID:
NACRES:
NA.22

vapor pressure

17.6 mmHg ( 37.7 °C)

Quality Level

assay

98%

impurities

<1% 1,4-dioxane

refractive index

n20/D 1.549 (lit.)

bp

142-144 °C (lit.)

solubility

H2O: insoluble
alcohol: miscible
diethyl ether: miscible

density

0.93 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

C#Cc1ccccc1

InChI

1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H

InChI key

UEXCJVNBTNXOEH-UHFFFAOYSA-N

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1 of 4

This Item
5139464118848.07044
vibrant-m

117706

Phenylacetylene

vibrant-m

513946

Phenylacetylene-d6

vibrant-m

411884

Phenylacetylene-d

vibrant-m

8.07044

Phenylacetylene

solubility

H2O: insoluble, diethyl ether: miscible, alcohol: miscible

solubility

-

solubility

-

solubility

-

Quality Level

200

Quality Level

200

Quality Level

200

Quality Level

200

bp

142-144 °C (lit.)

bp

142-144 °C (lit.)

bp

142-144 °C (lit.)

bp

142-144 °C/1013 hPa

density

0.93 g/mL at 25 °C (lit.)

density

0.984 g/mL at 25 °C (lit.)

density

0.939 g/mL at 25 °C

density

0.93 g/cm3 at 20 °C

refractive index

n20/D 1.549 (lit.)

refractive index

n20/D 1.457 (lit.)

refractive index

n20/D 1.548 (lit.)

refractive index

-

General description

Phenylacetylene is an aromatic organic compound frequently employed in Sonogashira coupling reactions. Phenylacetylene undergoes polymerization catalyzed by Rh and Pt complexes to form polyphenylacetylene.

Application

Phenylacetylene was used in a study to investigate the mechanism of product formation during the palladium-catalysed phenylacetylene oxidative carbonylation reaction.
Terminal acetylene used in the conversion of nitrones to alkynyl hydroxyl amines in the presence of trimethylaluminum..

signalword

Danger

Hazard Classifications

Aquatic Chronic 3 - Carc. 1B - Eye Dam. 1 - Flam. Liq. 3 - Skin Corr. 1B

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

80.6 °F - closed cup

flash_point_c

27 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter


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Tetrahedron Letters, 48, 1457-1457 (2007)
Rhodium and platinum complexes as catalysts for the polymerization of phenylacetylene.
Furlani A, et al.
Journal of Polymer Science Part A: Polymer Chemistry, 24(5), 991-1005 (1986)
Katarina Novakovic et al.
Physical chemistry chemical physics : PCCP, 10(5), 749-753 (2008-02-07)
This paper reports on the influence of oscillations on product selectivity as well as the dynamics of product formation during the palladium-catalysed phenylacetylene oxidative carbonylation reaction in a catalytic system (PdI2, KI, Air, NaOAc in methanol). The occurrence of the
Akira Onoda et al.
Chemical communications (Cambridge, England), 48(78), 9756-9758 (2012-08-25)
Our group recently prepared a hybrid catalyst containing a rhodium complex, Rh(Cp)(cod), with a maleimide moiety at the peripheral position of the Cp ligand. This compound was then inserted into a β-barrel protein scaffold of a mutant of aponitrobindin (Q96C)
Hubert Cybulski et al.
The Journal of chemical physics, 137(7), 074305-074305 (2012-08-28)
We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis

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