219861-18-4

Basic information

• Product Name: 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
• Synonyms: 219861-18-4; 430-760-2; Q1R CCN FXQR DF& 3N1& 1
• CAS NO: 219861-18-4
• Molecular Formula: C₂₀H₂₃FN₂O₂
• Molecular Weight: 342.4072
• EINECS: 430-760-2
• Mol File: 219861-18-4.mol
• Article Data: 29

Chemical Properties

• Boiling Point: 537.2°C at 760 mmHg
• Flash Point: 278.7°C
• Density: 1.22g/cm³
• Vapor Pressure: 2.26E-12mmHg at 25°C
• Refractive Index: 1.597
• CAS DataBase Reference: 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile(219861-18-4)
• EPA Substance Registry System: 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile(219861-18-4)

Safety Data

• Hazardous Substances Data: 219861-18-4(Hazardous Substances Data)

Upstream product

• 260371-16-2 4-(4-fluorobenzoyl)-3-(hydroxymethyl)benzonitrile 
• 19070-16-7 3-(N,N-dimethylamino)propylmagnesium chloride 
• 717133-25-0 citalopram diol hydrochloride 
• 103146-26-5 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile hydrobromide 
• 82104-74-3 1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile 
• 352-13-6 4-flourophenylmagnesium bromide 
• 128173-53-5 (x)C₂₀H₁₈O₈*C₂₀H₂₃FN₂O₂ 
• 460-00-4 1-Bromo-4-fluorobenzene 
• 5407-04-5 3-(dimethylamino)propyl chloride hydrochloride 
• 557-21-1 zinc(II) cyanide 
• 60666-70-8 2-bromo-5-chlorobenzyl alcohol 
• 3874-54-2 4-(4-fluorophenyl)-4-oxo-n-butyl chloride 
• 21739-93-5 2-bromo-5-chlorobenzoic acid 
• 108-05-4 vinyl acetate 

Downstream Products

• 128173-53-5 4-(1S)-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (+)-di-(p-toluoyl)tartaric acid 
• 372941-54-3 3-oxocitalopram 

Relevant articles and documents

Method for preparing S-citalopram from R-diol

The invention provides a method for preparing S-citalopram from R-diol, and the method comprises two steps: chlorination reaction of adding a chlorinating agent into R-diol and cyclization reaction of adding metal hydroxide into S-dichloro oily matter. Compared with the prior art, the method has the advantages that the waste R-diol is recycled to prepare the S-citalopram, so that the production cost is reduced, the environmental pollution is reduced, and the atom economy is improved.

Preparation method of high-optical-purity escitalopram oxalate intermediate S-configuration diol

The invention discloses a preparation method of an escitalopram oxalate intermediate S-configuration diol. The preparation method comprises the following steps: (1) carrying out hydrobromic acid salinization on racemic diol (4-(4-dimethylamino-1-p-fluorophenyl-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile) to obtain free racemic diol; and (2) carrying out chiral resolution on the free racemic diolby using (+)-di-p-toluoyl-D-tartaric acid in isopropanol by adopting a standing resolution mode, and conducting crystallization to obtain an escitalopram oxalate intermediate S-configuration diol crude product, and carrying out recrystallization refining on the crude product in an organic solvent to obtain the escitalopram oxalate intermediate with high optical purity. The method disclosed by theinvention is high in resolution efficiency and high in product yield, and the prepared diol intermediate is high in optical purity and can meet the requirements of industrial production.

Synthesizing method of escitalopram intermediate and escitalopram intermediate thereof

The invention discloses a synthesizing method of an escitalopram intermediate and escitalopram intermediate thereof. The synthesizing method comprises the following steps of using a compound (2) and acompound (3) as starting raw materials, and performing asymmetric 1,2-addition reaction, so as to obtain an escitalopram intermediate compound (1), wherein a reaction formula is shown in the description. The synthesizing method has the characteristics that the route is novel, the operation is simple and convenient, the synthesizing yield rate is high, the product purity is good, the raw materialsare easy to obtain, the price is low, the synthesizing method is suitable for industrialized production, and the like; the synthesized escitalopram intermediate can provide an intermediate raw material for the preparation of escitalopram.