CAS 536-74-3|CAS 126716-66-3|Phenylacetylene|Ethynylbenzene|Phenylethyne|ethynylbenzene|phenylacetylene|ETHYNYLBENZENE|乙炔苯|苯乙炔|Phenylacetylene

基本信息

化学结构

分子式

C₈H₆

分子量

102.13324

精确质量

102.04695019

电荷

InChI

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

InChIKey

UEXCJVNBTNXOEH-UHFFFAOYSA-N

Canonic Smiles

C#Cc1ccccc1

Isomeric Smiles

C#Cc1ccccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.1240811

LogD (pH = 7.4)

2.1240811

Log P

2.1240811

摩尔折射率

31.2303

极化性

12.969005

极化表面积

0.0

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

PhenylacetylenePhenylethyneEthynylbenzeneETHYNYLBENZENE乙炔苯苯乙炔Phenylacetylene

IUPAC标准名

ethynylbenzene

IUPAC传统名

phenylacetylene

名称和标识

数据登录号

MDL号

CAS号

EC号

CHEMBL

Chemspider ID

维基百科标题

PubChem CID

PubChem SID

1620787012488723824847341

Beilstein号

605461

默克索引号

143861

数据登录号

化合物性质

安全信息

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

MP Biomedicals

02156149

Purity: 98%
1 ml = approx. 0.93 g

05212155

MP Biomedicals Rare Chemical collection

Wikipedia

Phenylacetylene

Sigma Aldrich

117706

Application
末端炔烃，用于在三甲基铝存在下将硝酮转化为炔基羟胺。1有关基于苯乙炔支架的大环类化合物合成的综述，请参见参考文献 2。
包装
25, 100 mL in glass bottle

描述信息

参考文献

PubChem文献

数据源提供

• For cyanation with CuCN in the presence of TMS chloride and NaI, see: Tetrahedron Lett., 34, 591 (1993).

• For conversion to the Grignard with ethylmagnesium bromide, and subsequent Cu-catalyzed coupling with allyl bromide, see: Org. Synth. Coll., 6, 925 (1988).

• For preparation of the cuprate and references for coupling with aryl halides to give diarylacetylenes, see: Org. Synth. Coll., 6, 916 (1988).

• Glaser oxidative coupling by Cu(OAc)₂ in pyridine gives diphenylbuta-1,3-diyne: Org. Synth. Coll., 5, 499 (1973).

• Dimetallation can be accomplished with a 2:1 molar mixture of n-BuLi and KO-t-Bu in THF, the second metallation occurring specifically at the ortho-position. Thus, the bis(TMS)-derivative can be prepared in excellent yield: J. Org. Chem., 55, 1311 (1990).

• Conversion to the 1-bromoalkyne has been described: Org. Synth. Coll., 5, 921 (1973). For an improved phase-transfer method, using NaBr/NaOCl, see: J. Org. Chem., 57, 4555 (1992).

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

别名

PhenylacetylenePhenylethyneEthynylbenzeneETHYNYLBENZENE乙炔苯苯乙炔Phenylacetylene

IUPAC标准名

ethynylbenzene

IUPAC传统名

phenylacetylene

数据登录号

MDL号

CAS号

EC号

CHEMBL

Chemspider ID

维基百科标题

PubChem CID

PubChem SID

1620787012488723824847341

Beilstein号

默克索引号

描述信息

Purity: 98%
1 ml = approx. 0.93 g

05212155

MP Biomedicals Rare Chemical collection

Wikipedia

Phenylacetylene

Sigma Aldrich

117706

参考文献

PubChem文献

数据源提供

• For cyanation with CuCN in the presence of TMS chloride and NaI, see: Tetrahedron Lett., 34, 591 (1993).

• For conversion to the Grignard with ethylmagnesium bromide, and subsequent Cu-catalyzed coupling with allyl bromide, see: Org. Synth. Coll., 6, 925 (1988).

• For preparation of the cuprate and references for coupling with aryl halides to give diarylacetylenes, see: Org. Synth. Coll., 6, 916 (1988).

• Glaser oxidative coupling by Cu(OAc)₂ in pyridine gives diphenylbuta-1,3-diyne: Org. Synth. Coll., 5, 499 (1973).

• Conversion to the 1-bromoalkyne has been described: Org. Synth. Coll., 5, 921 (1973). For an improved phase-transfer method, using NaBr/NaOCl, see: J. Org. Chem., 57, 4555 (1992).

生物活性

PubChem BioAssay

化合物性质

安全信息

化合物信息

ID:92003