13334-00-4

Basic information

• Product Name: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID
• Synonyms: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID;2-Trifluorophenylthioaceticacid;2-Trifluoro phenyl t
• CAS NO: 13334-00-4
• Molecular Formula: C₉H₇F₃O₂S
• Molecular Weight: 220.21
• Mol File: 13334-00-4.mol

Chemical Properties

• Boiling Point: 307.6 °C at 760 mmHg
• Flash Point: 139.8 °C
• Appearance: /
• Density: 1.44 g/cm³
• Refractive Index: 1.511
• PKA: 3.32±0.10(Predicted)
• CAS DataBase Reference: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID(13334-00-4)
• EPA Substance Registry System: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID(13334-00-4)

Safety Data

• Hazardous Substances Data: 13334-00-4(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Research:
(2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID is used as a building block in the development of novel drug candidates due to its unique structure and potential pharmacological activities.
Used in Organic Synthesis:
(2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID is utilized as a key intermediate in the synthesis of various organic compounds, contributing to the advancement of chemical research and the creation of new materials.
Used in Anti-inflammatory and Analgesic Applications:
(2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID is studied for its potential as an anti-inflammatory and analgesic agent, offering a promising avenue for the development of new treatments for pain and inflammation-related conditions.

InChI:InChI=1/C8H5F3OS/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H

Upstream product

• 124-38-9 carbon dioxide 
• 322-58-7 2-(methylthio)-1-(trifluoromethyl)benzene 
• 88-16-4 1-chloro-2-(trifluoromethyl)benzene 

Relevant articles and documents

Propenyl cephalosporin derivatives and process for the manufacture thereof

Disclosed are cephalosporin derivatives of the general formula wherein R is an organic residue with a molecular weight not exceeding 400 bonded to the adjacent sulphur atom via carbon and consisting of carbon, hydrogen, and optional oxygen, sulfur, nitrogen and/or halogen atoms; R1 is hydrogen, lower alkyl or phenyl; and A is a secondary, tertiary or quaternary nitrogen atom bound directly to the propenyl group and being substituted by an organic residue with a molecular weight not exceeding 400 and consisting of carbon, hydrogen, and optional oxygen, sulfur, nitrogen and/or halogen atoms,as well as readily hydrolyzable esters thereof, pharmaceutically acceptable salts of said compounds and hydrates of the compounds of formula I and of their esters and salts.

Metallation reactions XXII. Regioselective metallation of (trifluoromethyl) (alkylthio) benzenes

The metallation reactions of (trifluoromethyl)(alkylthio)benzenes with organolithium reagents and with the butyllithium/potassium tert-butoxide superbasic mixture are here described. The results, according to the theoretical calculations of energy minima, show the monometallation regiochemistry is directed by the sulphur atom. On the other side, the bimetallation, that can be performed only on methylthio derivatives, depends on the organometallic reagent employed. Using butyllithium the stronger coordinative power of sulphur prevails and products metallated in ortho and alpha positions to this atom are mainly formed. With the more basic sec-butyllithium and with the Superbase, because of mutual competition between the thioalkyl and trifluoromethyl groups, mixtures of products, coming from metallation in the ortho position to the trifluoromethyl group and in the alpha position of the thiomethylic group, are obtained. In addition, products coming from substitution ortho,alpha to the thiomethyl group are also formed. All mono- and bimetallated intermediates showed to be good synthons for the synthesis of fluoro- and (trifluoromethyl)-substituted benzothiophenes and (trifluoromethyl)benzenes substituted on the thioalkylic chain and/or on the ring.