53545-94-1

Basic information

• Product Name: 6-chloro-2,2-dimethylhexanenitrile
• CAS NO: 53545-94-1
• Molecular Formula: C₈H₁₄ClN
• Molecular Weight: 159.6565
• Mol File: 53545-94-1.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 245.5°C at 760 mmHg
• Flash Point: 83.3°C
• Density: 0.965g/cm³
• Vapor Pressure: 0.0286mmHg at 25°C
• Refractive Index: 1.442
• CAS DataBase Reference: 6-chloro-2,2-dimethylhexanenitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 6-chloro-2,2-dimethylhexanenitrile(53545-94-1)
• EPA Substance Registry System: 6-chloro-2,2-dimethylhexanenitrile(53545-94-1)

Safety Data

• Hazardous Substances Data: 53545-94-1(Hazardous Substances Data)

Upstream product

• 50654-53-0 2-lithio-2-methylpropionitrile 
• 110-56-5 1,4-dichlorobutane 
• 6940-78-9 4-chlorobutyl bromide 
• 78-82-0 Isobutyronitrile 

Downstream Products

• 140660-12-4 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile 
• 140660-16-8 CGS 23167 
• 738606-46-7 ETC-1002 
• 10219-83-7 3,3-dimethyl-2-oxocyclohexanecarbonitrile 
• 91267-12-8 2,2-Dimethyl-6-methylsulfon-cyclohexanon 
• 55897-65-9 2,2-dimethylhexanenitrile 

Relevant articles and documents

Preparation method 8 -hydroxy -2, 2, 14 and 14 -tetramethyl-pentadecanedioic acid

The invention relates to a preparation method of 8 - hydroxyl -2, 2, 14 and 14 -tetramethyldodecanedioic acid. The method utilizes isobutyronitrile (II) and 1, 4 - dihalogenated butane as raw materials to obtain 2, 2 -dimethyl -6 -halogenated n-hexanenitrile, then with 1, 3 -di P-substituted acetone (substituent P) COOR. CN Or CONH2 Through substitution reaction, hydrolysis, acidification and decarboxylation, 8 - oxo -2, 2, 14, 14 - tetramethyldodecanedioic acid, and a boric acid reducing agent are subjected to reduction reaction, and then hydrolyzed and acidified to obtain a target product. To the invention, isobutyronitrile is adopted as an initial raw material, and raw materials are cheap and easily available. Easy operation, reaction conditions easily realize. The system is safe, environment-friendly and small in wastewater generation amount. The method has the advantages of low cost, high reaction selectivity, less byproducts, high target product yield and purity and suitability for green industrial production.

Discovery and SAR study of hydroxyacetophenone derivatives as potent, non-steroidal farnesoid X receptor (FXR) antagonists

Compound 1 (IC50 = 35.2 ± 7.2 μM), a moderate FXR antagonist was discovered via high-throughput screening. Structure-activity relationship studies indicated that the shape and the lipophilicity of the substituents of the aromatic ring affect the activity dramatically, increasing the shape and the lipophilicity of the substituents of the aromatic ring enhances the potency of FXR antagonists. Especially, when the OH at C2 position of the aromatic ring was replaced by the OBn substituent (analog 2b), its activity could be improved to IC50 = 1.1 ± 0.1 μM. Besides, the length of the linker and the tetrazole structure are essential for retaining the activity.