50603-38-8

Basic information

• Product Name: 4-(1,3-Dithian-2-yl)benzonitrile, 97%
• Synonyms: 4-(1,3-DITHIAN-2-YL)BENZONITRILE 97%
• CAS NO: 50603-38-8
• Molecular Formula: C₁₁H₁₁NS₂
• Molecular Weight: 221.34
• Mol File: 50603-38-8.mol
• Article Data: 11

Chemical Properties

• Melting Point: 108-110 °C
• Boiling Point: 400.5±45.0 °C(Predicted)
• Appearance: /
• Density: 1.26±0.1 g/cm3(Predicted)
• CAS DataBase Reference: 4-(1,3-Dithian-2-yl)benzonitrile, 97%(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(1,3-Dithian-2-yl)benzonitrile, 97%(50603-38-8)
• EPA Substance Registry System: 4-(1,3-Dithian-2-yl)benzonitrile, 97%(50603-38-8)

Safety Data

• Hazardous Substances Data: 50603-38-8(Hazardous Substances Data)

Upstream product

• 105-07-7 4-cyanobenzaldehyde 
• 57529-04-1 2-chloro-1,3-dithiane 
• 109-80-8 1.3-propanedithiol 

Downstream Products

• 1507379-53-4 4-(2-(3-oxocyclohexyl)-1,3-dithian-2-yl)benzonitrile 
• 50603-39-9 trans-2-(4-cyanophenyl)-2-(3,7-dimethyl-2,6-octadienyl)-1,3-dithiane 
• 153112-57-3 (R)-1-{2-[4-(5-Octyloxy-pyrimidin-2-yl)-phenyl]-[1,3]dithian-2-yl}-octan-2-ol 
• 152291-72-0 (R)-1-[4-(5-Octyl-pyrimidin-2-yl)-phenyl]-undecan-3-ol 
• 150809-87-3 2-(4-[1,3]Dithian-2-yl-phenyl)-5-octyloxy-pyrimidine 

Relevant articles and documents

Synthesis and biological evaluation of histone deacetylase and DNA topoisomerase II-Targeted inhibitors

HDAC inhibitors enable histones to maintain a high degree of acetylation. The resulting looser state of chromatin DNA may increase the accessibility of DNA drug targets and consequently improve the efficiency of anticancer drugs targeting DNA, such as Top

A 2 - substituted - 1, 3 - dithiane derivative of the preparation method

The invention provides a preparation method of a 2-substituted-1,3-dithiane derivative. The preparation method comprises the following steps: adding 1,3-dithiane (CAS:505-23-7) and 1,2-dichloroethane (DCE) or dichloromethane (DCM) into a reaction bottle, adding N-chlorosuccinimide (NCS) under ice-bath condition, and stirring for 0.5-1 h to prepare a 2-chloro-1,3-dithiane solution; and adding an aldehyde or ketone compound and a lewis acid catalyst into the above solution, and reacting to prepare the 2-substituted-1,3-dithiane derivative. By using the 1,3-dithiane solid and different types of aldehyde and keto-carbonyl compounds as raw material and using one or more of ferric trichloride, boron trifluoride diethyl etherate, methanesulfonic acid, aluminum trichloride, ferrous chloride and nickel chloride as catalysts, preparation of the 2-substituted-1,3-dithiane derivative is realized. The catalysts used in the invention are cheap and easily available, dosage of the catalysts is low and pollution of the catalysts is little. The solid raw materials used in the invention can avoid use of fetid toxic 1,3-dimercaptopropane with strong volatility, and the purpose of protecting an experimenter's body and reducing environmental pollution is realized. In addition, the preparation method has advantages of mild reaction condition, high yield, simple operation and the like.

Pot-economy autooxidative condensation of 2-Aryl-2-lithio-1,3-dithianes

The autoxidative condensation of 2-aryl-2-lithio-1,3-dithianes is here reported. Treatment of 2-aryl-1,3-dithianes with n-BuLi in the absence of any electrophile leads to condensation of three molecules of 1,3-dithianes and formation of highly functionalized α-thioether ketones orthothioesters in 51-89% yields upon air exposure. The method was further expanded to benzaldehyde dithioacetals, affording corresponding orthothioesters and α-thioether ketones in 48-97% yields. The experimental results combined with density functional theory studies support a mechanism triggered by the autoxidation of 2-aryl-2-lithio-1,3-dithianes to yield a highly reactive thioester that undergoes condensation with two other molecules of 2-aryl-2-lithio-1,3-dithiane.