114152-21-5

Basic information

• Product Name: 2,3,6-TRIFLUOROPHENYLACETONITRILE
• Synonyms: 2,3,6-TRIFLUOROPHENYLACETONITRILE;2,3,6-TRIFLUOROBENZYL CYANIDE;2,3,6-Trifluorophenylacetonitrile 97%;2,3,6-Trifluorophenylacetonitrile97%;2,3,6-Trifluorophenylacetonticonitrile;2-(2,3,6-Trifluorophenyl)acetonitrile;2,3,6-trifluorobenzeneacetonitrile
• CAS NO: 114152-21-5
• Molecular Formula: C₈H₄F₃N
• Molecular Weight: 171.12
• Mol File: 114152-21-5.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 80-85℃ (5 Torr)
• Flash Point: 80.3 °C
• Appearance: /
• Density: 1.334 g/cm³
• Vapor Pressure: 0.206mmHg at 25°C
• Refractive Index: 1.468
• CAS DataBase Reference: 2,3,6-TRIFLUOROPHENYLACETONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 2,3,6-TRIFLUOROPHENYLACETONITRILE(114152-21-5)
• EPA Substance Registry System: 2,3,6-TRIFLUOROPHENYLACETONITRILE(114152-21-5)

Safety Data

• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• RIDADR: 3276
• HazardClass: TOXIC
• Hazardous Substances Data: 114152-21-5(Hazardous Substances Data)

Usage

General Description

2,3,6-Trifluorophenylacetonitrile is a chemical compound with the molecular formula C8H4F3N. It is a nitrile derivative of 2,3,6-trifluorophenylacetic acid and is commonly used as an intermediate in the synthesis of pharmaceuticals and agrochemicals. The compound is a white solid with a melting point of 61-62°C and is sparingly soluble in water but soluble in organic solvents. It is known for its ability to act as a strong hydrogen bond acceptor and can undergo various chemical reactions such as nucleophilic addition and substitution. This chemical is typically handled and stored in a cool, dry place and in a tightly sealed container.

InChI:InChI=1/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2

Upstream product

• 2358-29-4 2,3,6-trifluorobenzoic acid 
• 114152-19-1 2,3,6-trifluorobenzyl alcohol 
• 773837-37-9 sodium cyanide 
• 151412-02-1 1-(bromomethyl)-2,3,4-trifluorobenzene 
• 114152-20-4 2,3,6-trifluorobenzyl chloride 
• 7430-15-1 benzyltriethylammonium chloride 

Downstream Products

• 1192494-64-6 (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-7a-(2,3,6-trifluorophenyl)hexahydro-1H-pyrrolo-[3,4-d]pyrimidin-4(4aH)-one 
• 114152-23-7 2-(2,3,6-trifluorophenyl)acetic acid 

Relevant articles and documents

Structure-Based Design of an Iminoheterocyclic β-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central Aβ in Nonhuman Primates

We describe successful efforts to optimize the in vivo profile and address off-target liabilities of a series of BACE1 inhibitors represented by 6 that embodies the recently validated fused pyrrolidine iminopyrimidinone scaffold. Employing structure-based design, truncation of the cyanophenyl group of 6 that binds in the S3 pocket of BACE1 followed by modification of the thienyl group in S1 was pursued. Optimization of the pyrimidine substituent that binds in the S2′-S2″ pocket of BACE1 remediated time-dependent CYP3A4 inhibition of earlier analogues in this series and imparted high BACE1 affinity. These efforts resulted in the discovery of difluorophenyl analogue 9 (MBi-4), which robustly lowered CSF and cortex Aβ40 in both rats and cynomolgus monkeys following a single oral dose. Compound 9 represents a unique molecular shape among BACE inhibitors reported to potently lower central Aβ in nonrodent preclinical species.

1-Cyclopropyl-6-fluoro-7-piperazinyl-1,4-Dihydro-4-oxo-quinoline-3-carboxylic acid derivatives

Novel 4-oxoquinoline-3-carboxylic acid compounds of the formula: STR1 wherein R2 is a heterocyclic group: STR2 in which RA is H, C1 -C6 alkyl or phenyl (C1 -C6) alkyl, RB is 2-ox