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(3-Bromo-phenylsulfanyl)-acetic acid is a chemical compound with the molecular formula C8H7BrO2S. It is a derivative of phenylacetic acid, featuring a bromine and a sulfur atom attached to the phenyl ring. (3-BroMo-phenylsulfanyl)-acetic acid is known for its unique structural features and versatile reactivity, making it a valuable building block in organic synthesis.

3996-39-2

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3996-39-2 Usage

Uses

Used in Pharmaceutical and Agrochemical Industries:
(3-Bromo-phenylsulfanyl)-acetic acid serves as a key intermediate in the synthesis of various pharmaceuticals and agrochemicals. Its unique structure allows for the development of new compounds with potential therapeutic and pesticidal properties.
Used in Medicinal Chemistry:
In the field of medicinal chemistry, (3-Bromo-phenylsulfanyl)-acetic acid is utilized for the preparation of biologically active compounds. Its presence in the molecular structure can contribute to the creation of new drugs with antihypertensive and anti-inflammatory effects.
Used in Drug Discovery:
(3-Bromo-phenylsulfanyl)-acetic acid holds potential in drug discovery due to its unique structural features and versatile reactivity. Researchers and chemists are interested in exploring its potential biological activities, which could lead to the development of novel therapeutic agents.

Check Digit Verification of cas no

The CAS Registry Mumber 3996-39-2 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,9,9 and 6 respectively; the second part has 2 digits, 3 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 3996-39:
(6*3)+(5*9)+(4*9)+(3*6)+(2*3)+(1*9)=132
132 % 10 = 2
So 3996-39-2 is a valid CAS Registry Number.

3996-39-2SDS

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 [(3-Bromophenyl)sulfanyl]acetic acid

1.2 Other means of identification

Product number -
Other names <3-Brom-phenylmercapto>-essigsaeure

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:3996-39-2 SDS

3996-39-2Relevant academic research and scientific papers

Anthracene derivatives compounds and organic electroluminescent devices comprising the same

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Paragraph 0278-0283, (2020/07/28)

The present invention relates to a novel organic electroluminescent compound which is represented by the following [chemical formula 1] or [chemical formula 2]. The electroluminescent compound according to the present invention has high glass transition temperature, thereby having enhanced thermal stability; and can form an organic electroluminescent device having low driving voltage, high luminance, high color purity, and long-life when applying the same to the electroluminescent device.

A paradigm shift in rate determining step from single electron transfer between phenylsulfinylacetic acids and iron(III) polypyridyl complexes to nucleophilic attack of water to the produced sulfoxide radical cation: a non-linear Hammett

Subramaniam, Perumal,Janet Sylvia Jaba Rose, Jebamoney,Jeevi Esther Rathinakumari, Rajasingh

, p. 496 - 504 (2016/09/21)

Mechanism of oxidative decarboxylation of phenylsulfinylacetic acids (PSAAs) by iron(III) polypyridyl complexes in aqueous acetonitrile medium has been investigated spectrophotometrically. An initial intermediate formation between PSAA and [Fe(NN)3]3+ is confirmed from the observed Michaelis–Menten kinetics and fractional order dependence on PSAA. Significant rate retardation with concentration of [Fe(NN)3]3+ is rationalized on the basis of coordination of a water molecule at the carbon atom adjacent to the ring nitrogen of the metal polypyridyl complexes by nucleophilic attack at higher concentrations. Electron-withdrawing and electron-releasing substituents in PSAA facilitate the reaction and Hammett correlation gives an upward ‘V’ shaped curve. The apparent upward curvature is rationalized based on the change in the rate determining step from electron transfer to nucleophilic attack, by changing the substituents from electron-releasing to electron-withdrawing groups. Electron-releasing substituents in PSAA accelerate the electron transfer from PSAA to the complex and also stabilize the intermediate through resonance interaction leading to negative reaction constants (ρ). Conversely, electron-withdrawing groups, while retarding the electron transfer exert an accelerating effect on the nucleophilic attack of H2O which leading to low magnitude of ρ+ compared to high ρ? values of electron-releasing groups. Marcus theory is applied, and a fair agreement is seen with the experimental values. Copyright

Spectral and mechanistic investigation of Oxidative Decarboxylation of Phenylsulfinylacetic Acid by Cr(VI)

Subramaniam, Perumal,Selvi, Natesan Thamil,Devi, Soundarapandian Sugirtha

, p. 17 - 24 (2014/03/21)

The oxidative decarboxylation of phenylsulfinylacetic acid (PSAA) by Cr(VI) in 20% acetonitrile - 80% water (v/v) medium follows overall second order kinetics, first order each with respect to [PSAA] and [Cr(VI)] at constant [H+] and ionic strength. The reaction is acid catalysed, the order with respect to [H+] is unity and the active oxidizing species is found to be HCrO3+. The reaction mechanism involves the rate determining nucleophilic attack of sulfur atom of PSAA on chromium of HCrO3+ forming a sulfonium ion intermediate. The intermediate then undergoes a,β-cleavage leading to the liberation of CO2. The product of the reaction is found to be methyl phenyl sulfone. The operation of substituent effect shows that PSAA containing electron-releasing groups in the meta- and para-positions accelerate the reaction rate while electron withdrawing groups retard the rate. An excellent correlation is found to exist between log k2 and Hammett s constants with a negative value of reaction constant. The p value decreases with increase in temperature evidencing the high reactivity and low selectivity in the case of substituted PSAAs.

INDOLE-DERIVATIVE MODULATORS OF STEROID HORMONE NUCLEAR RECEPTORS

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Page 159 - 160, (2010/02/07)

The present invention provides a compound of formula I or a pharmaceutically acceptable salt thereof, pharmaceutical compositions comprising an effective amount of a compound of Formula I in combination with a suitable carrier, diluent, or excipient, and methods for treating physiological disorders, particularly congestive heart disease, comprising administering to a patient in thereof an effective amount of a compound of Formula I.

KINETICS AND MECHANISM OF OXIDATION OF (ARYLTHIO)ACETIC ACIDS BY PYRIDINIUM HYDROBROMIDE PERBROMIDE

Karunakaran, K.,Elango, K. P.

, p. 429 - 434 (2007/10/02)

Oxidation of several monosubstituted (phenylthio)acetic acids (PTAA) by pyridinium hydrobromide perbromide (PHPB) was studied in aqueous acetic acid.The reaction is first order with respect to PHPB.Michaelis-Menten type kinetics are observed with respect to (arylthio)acetic acid.The effect of solvent composition indicates that the transition state is more polar than the reactants.The formation constants of the intermediate substrate-PHPB complexes and the rates of their decomposition were determined at different temperatures.The rates of oxidation of para and meta-substituted (phenylthio)acetic acids were correlated with Hammett's substituent constants.The ρ value is -1.60 at 35 deg c.The rates of oxidation of ortho substituted compounds are correlated with Charton's triparametric equation.A mechanism involving the decomposition of the intermediate complex in the slow rate-determining step affording a sulphonium ion which hydrolyses in a subsequent fast step to the sulphoxide is proposed.

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