654-01-3

Basic information

• Product Name: 2,6-DIFLUOROPHENYLACETONITRILE
• Synonyms: 2,6-DIFLUOROBENZYL CYANIDE;2,6-DIFLUOROPHENYLACETONITRILE;TIMTEC-BB SBB006682;3,5-dichloro-4-fluronitrobenzene;2,6-Difluorophenylacetonitrile 98%;2,6-Difluorophenylacetonitrile98%;2,6-Difluorobenzeneacetonitrile;2,6-DIFLUOROPHENYLAC
• CAS NO: 654-01-3
• Molecular Formula: C₈H₅F₂N
• Molecular Weight: 153.13
• EINECS: 211-504-7
• Product Categories: Aromatic Nitriles;Benzene series;Phenyls & Phenyl-Het;Nitrile;Phenyls & Phenyl-Het;C8 to C9;Cyanides/Nitriles;Nitrogen Compounds;Aryl Fluorinated Building Blocks;Building Blocks;C7-C8;C8 to C9;Chemical Synthesis;Fluorinated Building Blocks;Nitrogen Compounds;Organic Building Blocks;Organic Fluorinated Building Blocks;Other Fluorinated Organic Building Blocks;Fluorine series
• Mol File: 654-01-3.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 109°C 27mm
• Flash Point: 128 °F
• Appearance: Clear colorless to slightly yellow liquid
• Density: 1.238 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.19mmHg at 25°C
• Refractive Index: n20/D 1.481(lit.)
• Storage Temp.: Flammables area
• BRN: 2614807
• CAS DataBase Reference: 2,6-DIFLUOROPHENYLACETONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 2,6-DIFLUOROPHENYLACETONITRILE(654-01-3)
• EPA Substance Registry System: 2,6-DIFLUOROPHENYLACETONITRILE(654-01-3)

Safety Data

• Hazard Codes: Xn,T
• Statements: 10-20/21/22-36/37/38-10/20/21/22
• Safety Statements: 16-26-27-36/37/39-16/36/37
• RIDADR: UN 1993 3/PG 3
• WGK Germany: 3
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 654-01-3(Hazardous Substances Data)

Usage

Chemical Properties

Clear colorless to slightly yellow liquid

Uses

2,6-Difluorophenylacetonitrile has been used in the synthesis of ethyl 4-(2,6-difluorophenyl)-2-ethyl-3-oxobutyrate.

InChI:InChI=1/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2

Upstream product

• 7677-24-9 trimethylsilyl cyanide 
• 85118-00-9 2,6-Difluorobenzyl bromide 
• 437-81-0 2,6-difluorobenzaldehyde 
• 19064-18-7 2,6-difluorobenzyl alcohol 
• 603-83-8 3-nitro-o-tolylamine 
• 443-86-7 3-fluoro-2-methylaniline 
• 443-84-5 2,6-difluorotoluene 
• 697-73-4 2,6-difluorobenzyl chloride 
• 143-33-9 sodium cyanide 

Downstream Products

• 4619-90-3 <2,6-Difluor-phenyl>-<4'-dimethylamino-phenyl>-α-cyan-azomethin 
• 124276-65-9 1-(2,6-difluorophenyl)cyclopropane-1-carbonitrile 
• 17291-90-6 2-(2,6-difluorophenyl)ethan-1-amine 
• 885965-71-9 2-(2,6-difluoro-phenyl)-acetamidine 
• 1525-46-8 2,6-Difluor-4'-dimethylamino-α-cyan-stilben 
• 2647-31-6 2,6-Difluor-α-cyan-stilben 
• 1257761-53-7 C₁₅H₁₄ClF₂N₃ 
• 1257761-29-7 C₁₆H₁₉F₂N₃O 

Relevant articles and documents

Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency

Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved activity towards Tyr181Cys containing variants was pursued with the assistance of free energy perturbation (FEP) calculations. Optimization of the 4-R substituent in 1 led to ethyl and isopropyl analogs 1e and 1f with 1-7 nM potency towards both the wild-type virus and a Tyr181C variant.