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

• 19070-16-7 3-(N,N-dimethylamino)propylmagnesium chloride 
• 352-13-6 4-flourophenylmagnesium bromide 
• 128173-53-5 4-(4-dimethylamino-1-(4'-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-benzonitrile (+)-di-p-toluoyl-D-tartaric acid salt 
• 1370643-24-5 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(tert-butyldimethylsiloxymethyl)benzonitrile 
• 260371-16-2 4-(4-fluorobenzoyl)-3-(hydroxymethyl)benzonitrile 
• 917483-01-3 (R)-4-(4-dimethylamino-1-(4'-fluorophenyl)-1-hydroxybutyl)-3-hydroxymethylbenzonitrile, salt with (+)-O,O'-di-p-toluoyltartaric acid 
• 123-20-6 vinyl n-butyrate 
• 103146-25-4 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile 
• 674806-15-6 (+/-)-3-(acetoxymethyl)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]benzonitrile 

Downstream Products

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

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.

PROCESS FOR PRODUCING HYDROBROMIDE OF DIOL COMPOUND

PROBLEM TO BE SOLVED: To provide a method for producing 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile hydrobromide with a high purity and a high isolation yield. SOLUTION: Provided is a process for producing 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile hydrobromide characterized in bringing 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile and hydrogen bromide into contact in a mixed solvent of an ester-based solvent and water. SELECTED DRAWING: None COPYRIGHT: (C)2019,JPOandINPIT

PRODUCTION METHOD OF (1S)-1-[3-(DIMETHYLAMINO)PROPYL]-1-(4-FLUOROPHENYL)-1,3-DIHYDROISOBENZOFURAN-5-CARBONITRILE OXALATE

PROBLEM TO BE SOLVED: To provide a (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile (escitalopram) oxalate having extremely high optical purity and extremely little residual solvent. SOLUTION: The following production method is used: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate, by 1 part by mass, is dissolved and heated in an organic solvent containing 8-15 parts by volume of ethanol, then the solution is cooled at a rate of at least 25°C/h or more to crystallize so as to obtain the oxalate as a crystallized product. SELECTED DRAWING: None COPYRIGHT: (C)2018,JPOandINPIT