117706
苯乙炔
98%
别名:
乙炔苯
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线性分子式:
C6H5CCH
化学文摘社编号:
分子量:
102.13
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
MDL number:
Beilstein/REAXYS Number:
605461
Assay:
98%
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.)
functional group
phenyl
storage temp.
2-8°C
InChI
1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
SMILES string
C#Cc1ccccc1
InChI key
UEXCJVNBTNXOEH-UHFFFAOYSA-N
vapor pressure
17.6 mmHg ( 37.7 °C)
assay
98%
impurities
<1% 1,4-dioxane
Quality Level
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General description
苯乙炔是一种芳香有机化合物，常用于Sonogashira偶联反应。苯乙炔在Rh和Pt复合物催化下形成聚苯乙炔。
Application
在存在三甲基铝的情况下，末端乙炔可用于将硝基转换到炔基羟基胺。
苯乙炔被用来研究钯催化苯乙炔氧化羰基化反应产物形成机制。
signalword
Danger
hcodes
Hazard Classifications
Aquatic Chronic 3 - Carc. 1B - Eye Dam. 1 - Flam. Liq. 3 - Skin Corr. 1B
存储类别
3 - Flammable liquids
wgk
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
法规信息
危险化学品
此项目有
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
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
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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