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Merck
CN

P6514

Sigma-Aldrich

Phenylacetylene

~98%

Synonym(s):

Ethynylbenzene

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About This Item

Linear Formula:
C6H5CCH
CAS Number:
Molecular Weight:
102.13
Beilstein:
605461
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
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vapor pressure

17.6 mmHg ( 37.7 °C)

Assay

~98%

refractive index

n20/D 1.549 (lit.)

bp

142-144 °C (lit.)

density

0.93 g/mL at 25 °C (lit.)

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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Zhuofeng Ke et al.
Journal of the American Chemical Society, 134(37), 15418-15429 (2012-09-13)
Artificial metalloenzyme, composed of metal complex(es) and a host protein, is a promising way to mimic enzyme catalytic functions or develop novel enzyme-like catalysis. However, it is highly challenging to unveil the active site and exact reaction mechanism inside artificial
Kyoung Chul Ko et al.
The journal of physical chemistry. A, 116(25), 6837-6844 (2012-06-06)
The intramolecular magnetic coupling constant (J) values of diradical systems linked with two monoradicals through a coupler (para-substituted phenyl acetylene (Model I), meta-substituted phenyl acetylene (Model II), ethylene (Model III)) were investigated by unrestricted density functional theory calculations. We divided
Tomasz Ratajczyk et al.
Solid state nuclear magnetic resonance, 43-44, 14-21 (2012-03-01)
Para hydrogen induced polarization (PHIP) is a powerful hyperpolarization technique, which increases the NMR sensitivity by several orders of magnitude. However the hyperpolarized signal is created as an anti-phase signal, which necessitates high magnetic field homogeneity and spectral resolution in
Simon Rondeau-Gagné et al.
Journal of the American Chemical Society, 135(1), 110-113 (2012-12-20)
Soluble organic nanorods were prepared from phenylacetylene macrocycles using the topochemical polymerization of butadiyne moieties placed both inside and outside the macrocycles' skeletons. Macrocycles containing amide groups were self-assembled in a columnar fashion through the formation of an organogel in
Surajit Maity et al.
Physical chemistry chemical physics : PCCP, 13(37), 16706-16712 (2011-08-23)
The structure of the phenylacetylene-dimer has been elucidated using IR-UV double resonance spectroscopy in combination with high level ab initio calculations at the CCSD(T)/CBS level. The IR spectra in the acetylenic and the aromatic C-H stretching regions indicate that the

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