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(2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID, with the molecular formula C9H7F3O2S, is a chemical compound derived from acetic acid, featuring a trifluoromethyl-phenylthio group. This unique structure endows it with potential biological and therapeutic properties, making it a valuable building block in organic synthesis and pharmaceutical research.

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  • 13334-00-4 Structure
  • Basic information

    1. Product Name: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID
    2. Synonyms: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID;2-Trifluorophenylthioaceticacid;2-Trifluoro phenyl t
    3. CAS NO:13334-00-4
    4. Molecular Formula: C9H7F3O2S
    5. Molecular Weight: 220.21
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 13334-00-4.mol
    9. Article Data: 2
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 307.6 °C at 760 mmHg
    3. Flash Point: 139.8 °C
    4. Appearance: /
    5. Density: 1.44 g/cm3
    6. Refractive Index: 1.511
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. PKA: 3.32±0.10(Predicted)
    10. CAS DataBase Reference: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID(CAS DataBase Reference)
    11. NIST Chemistry Reference: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID(13334-00-4)
    12. EPA Substance Registry System: (2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID(13334-00-4)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 13334-00-4(Hazardous Substances Data)

13334-00-4 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.

Check Digit Verification of cas no

The CAS Registry Mumber 13334-00-4 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,3,3,3 and 4 respectively; the second part has 2 digits, 0 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 13334-00:
(7*1)+(6*3)+(5*3)+(4*3)+(3*4)+(2*0)+(1*0)=64
64 % 10 = 4
So 13334-00-4 is a valid CAS Registry Number.
InChI:InChI=1/C8H5F3OS/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H

13334-00-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-[2-(trifluoromethyl)phenyl]ethanethioic S-acid

1.2 Other means of identification

Product number -
Other names 2-(Trifluoromethyl)phenylthioacetic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:13334-00-4 SDS

13334-00-4Downstream Products

13334-00-4Relevant articles and documents

Propenyl cephalosporin derivatives and process for the manufacture thereof

-

, (2008/06/13)

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

Cabiddu,Cabiddu,Cadoni,Corrias,Fattuoni,Floris,Melis

, p. 125 - 140 (2007/10/03)

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.

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