CAS 2521-24-6|CAS 7440-05-3|4-Chlorobenzene-1-carbothioamide|4-chlorobenzenecarbothioamide|4-chlorobenzene-1-carbothioamide|4-Chlorothiobenzamide|Palladium|钯|4-氯硫代苯甲酰胺|4-CHLOROTHIOBENZAMIDE

基本信息

化学结构

分子式

C₇H₆ClNS

分子量

171.64724

精确质量

170.99094788

电荷

InChI

InChI=1S/C7H6ClNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)

InChIKey

OKPUICCJRDBRJT-UHFFFAOYSA-N

Canonic Smiles

NC(=S)c1ccc(cc1)Cl

Isomeric Smiles

S=C(c1ccc(cc1)Cl)N

计算属性

JChem

Acid pKa

12.372848

质子受体

质子供体

LogD (pH = 5.5)

2.3178005

LogD (pH = 7.4)

2.3178046

Log P

2.3178003

摩尔折射率

47.9321

极化性

18.392427

极化表面积

26.02

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

4-Chlorobenzene-1-carbothioamide4-ChlorothiobenzamidePalladium钯4-氯硫代苯甲酰胺4-CHLOROTHIOBENZAMIDE

IUPAC传统名

4-chlorobenzenecarbothioamide

IUPAC标准名

4-chlorobenzene-1-carbothioamide

名称和标识

数据登录号

MDL号

MFCD00040956MFCD00011167

CAS号

EC号

默克索引号

PubChem CID

PubChem SID

Beilstein号

数据登录号

化合物性质

理化性质

127-129 °C

123-129°C

化合物性质

分子相关蛋白质

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分子图谱

暂无数据

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描述信息

Sigma Aldrich

684767

包装
5, 25 g in glass bottle

描述信息

参考文献

PubChem文献

数据源提供

• Used in low-pressure hydrogenolysis of N-benzylamines: Org. Synth. Coll., 7, 152 (1990). Reduction of oximes to amines: Org. Synth. Coll., 5, 376 (1973). Widely used along with hydrogen donors such as Ammonium formate, A10699, Sodium formate, A17813, Formic acid, A13285, Cyclohexene, A11359, or Hydrazine monohydrate, A14005, for catalytic transfer hydrogenation reactions. In combination with Sodium borohydride, 13432, promotes the reduction of nitro-compounds to amines, where borohydride alone is ineffective: Synthesis, 713 (1987).

• Hydrogenation catalyst, which may be preferred where deactivation by the reaction products is possible:

参考文献

生物活性

PubChem BioAssay

生物活性