102582-93-4

Basic information

• Product Name: 4-(TRIFLUOROMETHYLTHIO)PHENYLACETIC ACID
• Synonyms: 4-(TRIFLUOROMETHYLTHIO)PHENYLACETIC ACID;RARECHEM AL BO 0862;(4-TRIFLUOROMETHYLSULFANYL-PHENYL)-ACETIC ACID;{[4-(Trifluoromethyl)phenyl]thio}acetic acid 97%;4-(Trifluoromethylthio)phenylacetic acid,97%;{[4-(Trifluoromethyl)phenyl]sulphanyl}acetic acid, 4-[(Carboxymethyl)thio]benzotrifluoride;{[4-(Trifluoromethyl)phenyl]thio}aceticacid97%
• CAS NO: 102582-93-4
• Molecular Formula: C₉H₇F₃O₂S
• Molecular Weight: 236.21
• Product Categories: Aromatic Phenylacetic Acids and Derivatives;C9;Carbonyl Compounds;Carboxylic Acids
• Mol File: 102582-93-4.mol
• Article Data: 3

Chemical Properties

• Melting Point: 114-118 °C(lit.)
• Boiling Point: 252.2 °C at 760 mmHg
• Flash Point: 106.3 °C
• Appearance: /
• Density: 1.44 g/cm³
• Vapor Pressure: 0.0102mmHg at 25°C
• Refractive Index: 1.531
• Storage Temp.: 2-8°C
• PKA: 3.36±0.10(Predicted)
• CAS DataBase Reference: 4-(TRIFLUOROMETHYLTHIO)PHENYLACETIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(TRIFLUOROMETHYLTHIO)PHENYLACETIC ACID(102582-93-4)
• EPA Substance Registry System: 4-(TRIFLUOROMETHYLTHIO)PHENYLACETIC ACID(102582-93-4)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36
• WGK Germany: 3
• HazardClass: IRRITANT
• Hazardous Substances Data: 102582-93-4(Hazardous Substances Data)

Usage

General Description

4-(Trifluoromethylthio)phenylacetic acid is a chemical compound often used in the field of organic synthesis, due to its reactive nature. The presence of both the trifluoromethylthio and the phenylacetic acid groups in the molecule lends its unique properties. The trifluoromethylthio group is often used in pharmaceuticals because of its high stability and bioactivity amplification. This functionality enhances metabolic stability and helps in improving the overall pharmacokinetic parameters of bioactive molecules. It is also resistant to chemical transformations which makes it valuable in chemical synthesis norms. Its phenylacetic acid group contributes to its acidity, and its aromatic ring structure also provides a platform for further chemical reactions. Overall, this chemical is an important tool in both pharmaceuticals and organic chemistry.

InChI:InChI=1/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

Upstream product

• 124-38-9 carbon dioxide 
• 329-14-6 1-(methylsulfanyl)-4-(trifluoromethyl)benzene 
• 98-56-6 4-chlorobenzotrifluoride 

Downstream Products

• 102582-94-5 Tris(2-hydroxyethyl)ammonium 4-trifluoromethylphenylthioacetate 
• 1299398-39-2 3-(4-trifluoromethylphenylthio)quinoline 

Relevant articles and documents

FMS-LIKE TYROSINE KINASE INHIBITORS

The present invention relates to Fms-like tyrosine kinase (FLT3) inhibitors. The present invention provides novel 4-quinolinone derivatives used as FLT3 inhibitors and for treatment and/or prevention of tumors.

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.