CAS 93-17-4|3,4-二甲氧基苯乙腈|(3,4-Dimethoxyphenyl)acetonitrile|(3,4-二甲氧苯基)乙腈|(3,4-Dimethoxyphenyl)acetonitrile|Homoveratronitrile|(3,4-Dimethoxyphenyl)acetonitrile|benzylcyanide,3,4-dimetho...

基本信息

化学结构

分子式

C₁₀H₁₁NO₂

分子量

177.19984

精确质量

177.0789786

电荷

InChI

InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3

InChIKey

ASLSUMISAQDOOB-UHFFFAOYSA-N

Canonic Smiles

N#CCc1ccc(c(c1)OC)OC

Isomeric Smiles

N#CCc1cc(c(cc1)OC)OC

计算属性

JChem

Acid pKa

13.910174

质子受体

质子供体

LogD (pH = 5.5)

1.3536004

LogD (pH = 7.4)

1.3536003

Log P

1.3536004

摩尔折射率

49.2713

极化性

18.8871

极化表面积

42.25

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

3,4-二甲氧基苯乙腈(3,4-Dimethoxyphenyl)acetonitrile(3,4-二甲氧苯基)乙腈(3,4-Dimethoxyphenyl)acetonitrileHomoveratronitrile(3,4-Dimethoxyphenyl)acetonitrile(3,4-二甲氧苯基)乙腈3,4-Dimethoxybenzylcyanide高藜芦腈3,4-DimethoxybenzeneacetonitrileHomoveratronitrile2-(3,4-Dimethoxyphenyl)acetonitrileVeratryl Cyanide3,4-Dimethoxybenzyl cyanideNSC 63243,4-Dimethoxyphenylacetonitrile3,4-二甲氧基苯乙腈3,4-Dimethoxyphenylacetonitrile高藜芦腈VERATRYLCYANIDEHomoveratronitrile

IUPAC传统名

benzylcyanide,3,4-dimethoxy

IUPAC标准名

2-(3,4-dimethoxyphenyl)acetonitrile

名称和标识

数据登录号

PubChem SID

CAS号

PubChem CID

MDL号

Beilstein号

EC号

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化合物性质

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分子图谱

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描述信息

MP Biomedicals

05202826

MP Biomedicals Rare Chemical collection

Sigma Aldrich

126349

包装
100, 500 g in glass bottle

TRC

H669530

An impurity of Verapamil (V125000). An intermediate in the preparation of the muscle relaxant Papverine (P190500).

描述信息

参考文献

PubChem文献

数据源提供

• Marek, E.M. et al.: Khim.-Farmat. Zhur., 17, 1377 (1983)

• Lacroix, P. et al.: J. Pharmac. Biomed. Anal., 9, 817 (1983)

• Reaction with dimethylamine in the presence of CuCl gives the N,N-dimethylamidine, which, on borohydride reduction, provides an efficient route to the N,N-dimethylphenethylamine: Tetrahedron Lett., 34, 6395 (1993); Org. Synth., 76, 133 (1998). The method is applicable to other alkyl nitriles and to both primary and secondary amines, providing a general route to secondary and tertiary amines from the corresponding nitriles: