氰乙酸环己酯

氰乙酸环己酯 基本信息
CAS号 52688-11-6 分子式 C9H13NO2
分子量 167.205 精确质量  N/A
PSA  N/A LogP  N/A

基本信息 展开↓

CAS号:
52688-11-6
3D弹球模型:
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分子式:
C9H13NO2
分子量:
167.205
中文名称:
氰乙酸环己酯
英文名称:
cyclohexyl cyanoacetate
中文别名:
氰乙酸环己酯;
2-氰基乙酸环己酯;
氰基乙酸环己酯;
Cyanoacetic acid 1-methylheptyl ester;
2-Octyl cyanoacetate;
2-Octyl cyanoacetate (2-OCYA);
3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate;
3-phenoxybenzyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate;
3-(2,2-dichloroethenyl)-2,2-dimethyl-1-(3-phenoxybenzyl)cyclopropanecarboxylate;
Permethrin;
2-[[3-chloro-4-(2,6-dibromo-4-nitro-phenyl)azo-phenyl]-(2-hydroxyethyl)amino]ethanol;
Di-mu-chlorobis(p-cymene)chlororuthenium(II);
ethyl N-acetyl-N-butyl-β-alaninate;
FGL BASE;
Ouinc Base Salfanilil;
4-Amino-2,5-Dimethoxy-N-Phenyl-BenzeneSulfonamide;
2,5-Dimethoxyaniline-4-Sulfoanilide;
cyano(3-phenoxyphenyl)methyl 4-chloro-α-(1-methylethyl)benzeneacetate;
cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate;
Fenvalerate
英文别名:
cyclohexyl cyanoacetate;
AI3-07187;
Acetic acid, cyano-, cyclohexyl ester;
Cyclohexyl cyanoacetate;
Cyanoacetic acid 1-methylheptyl ester;
2-Octyl cyanoacetate;
2-Octyl cyanoacetate (2-OCYA);
3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate;
3-phenoxybenzyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate;
3-(2,2-dichloroethenyl)-2,2-dimethyl-1-(3-phenoxybenzyl)cyclopropanecarboxylate;
Permethrin;
2-[[3-chloro-4-(2,6-dibromo-4-nitro-phenyl)azo-phenyl]-(2-hydroxyethyl)amino]ethanol;
Di-mu-chlorobis(p-cymene)chlororuthenium(II);
ethyl N-acetyl-N-butyl-β-alaninate;
FGL BASE;
Ouinc Base Salfanilil;
4-Amino-2,5-Dimethoxy-N-Phenyl-BenzeneSulfonamide;
2,5-Dimethoxyaniline-4-Sulfoanilide;
cyano(3-phenoxyphenyl)methyl 4-chloro-α-(1-methylethyl)benzeneacetate;
cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate;
Fenvalerate
EINECS:
258-104-9
InChI:
InChI=1/C9H13NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h8H,1-6H2

物化性质展开↓

密度:
1.06g/cm3
沸点:
285.4°C at 760 mmHg
闪点:
130.3°C

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):1.8

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积:50.1

7.重原子数量:12

8.表面电荷:0

9.复杂度:198

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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