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1-Fluoro-3-(methylsulfonyl)benzene, also known as Deoxysugen, is a chemical compound with the molecular formula C7H7FO2S. It belongs to the class of fluoroalkylsulfonylbenzenes and is primarily used as an intermediate in the synthesis of pharmaceuticals and agrochemicals.

657-46-5

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657-46-5 Usage

Uses

Used in Pharmaceutical Industry:
1-Fluoro-3-(methylsulfonyl)benzene is used as an intermediate in the synthesis of anti-inflammatory drugs. Its unique chemical structure contributes to the development of effective medications for treating inflammation and related conditions.
Used in Agrochemical Industry:
1-Fluoro-3-(methylsulfonyl)benzene is also utilized as an intermediate in the production of agrochemicals, specifically in the development of pesticides and other agricultural chemicals that help protect crops and enhance agricultural productivity.
Used in Dye and Pigment Manufacturing:
In the dye and pigment industry, 1-Fluoro-3-(methylsulfonyl)benzene is employed in the manufacturing process to create a variety of dyes and pigments. Its chemical properties allow for the production of high-quality colorants used in various applications, such as textiles, plastics, and printing inks.
Safety Considerations:
1-Fluoro-3-(methylsulfonyl)benzene is a flammable liquid, and it is essential to handle it with care to avoid potential hazards. Proper safety measures should be implemented during its production, storage, and use to ensure the safety of workers and the environment.

Check Digit Verification of cas no

The CAS Registry Mumber 657-46-5 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 6,5 and 7 respectively; the second part has 2 digits, 4 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 657-46:
(5*6)+(4*5)+(3*7)+(2*4)+(1*6)=85
85 % 10 = 5
So 657-46-5 is a valid CAS Registry Number.

657-46-5SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-fluoro-3-methylsulfonylbenzene

1.2 Other means of identification

Product number -
Other names 3-Fluorophenyl methyl sulfone

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:657-46-5 SDS

657-46-5Relevant academic research and scientific papers

Switchable Synthesis of Aryl Sulfones and Sulfoxides through Solvent-Promoted Oxidation of Sulfides with O2/Air

Cheng, Zhen,Sun, Pengchao,Tang, Ailing,Jin, Weiwei,Liu, Chenjiang

supporting information, p. 8925 - 8929 (2019/11/14)

A practical and switchable method for the synthesis of aryl sulfones and sulfoxides via sulfide oxidation was developed. The chemoselectivities of products were simply controlled by reaction temperature using O2/air as the terminal oxidant and oxygen source. The broad substrate scope, easy realization of gram-scale production, and the simplification of a sulfide oxidation system render the strategy attractive and valuable.

Electrophilic and nucleophilic pathways in ligand oxide mediated reactions of phenylsulfinylacetic acids with oxo(salen)chromium(V) complexes

Subramaniam,Sugirtha Devi,Anbarasan

, p. 164 - 173 (2016/06/06)

The mechanism of oxidative decarboxylation of phenylsulfinylacetic acids (PSAA) by oxo(salen)Cr(V)+ ion in the presence of ligand oxides has been studied spectrophotometrically in acetonitrile medium. Addition of ligand oxides (LO) causes a red shift in the λmax values of oxo(salen) complexes and an increase in absorbance with the concentration of LO along with a clear isobestic point. The reaction shows first-order dependence on oxo(salen)-chromium(V)+ ion and fractional-order dependence on PSAA and ligand oxide. Michaelis-Menten kinetics without kinetic saturation was observed for the reaction. The order of reactivity among the ligand oxides is picoline N-oxide > pyridine N-oxide > triphenylphosphine oxide. The low catalytic activity of TPPO was rationalized. Both electron-withdrawing and electron-donating substituents in the phenyl ring of PSAA facilitate the reaction rate. The Hammett plots are non-linear upward type with negative ρ value for electron-donating substituents, (ρ- = -0.740 to -4.10) and positive ρ value for electron-withdrawing substituents (ρ+ = +0.057 to +0.886). Non-linear Hammett plot is explained by two possible mechanistic scenarios, electrophilic and nucleophilic attack of oxo(salen)chromium(V)+-LO adduct on PSAA as the substituent in PSAA is changed from electron-donating to electron-withdrawing. The linearity in the log k vs. Eox plot confirms single-electron transfer (SET) mechanism for PSAAs with electron-donating substituents.

Dynamics of cetyltrimethylammonium bromide-mediated reaction of phenylsulfinylacetic acid with Cr(VI): Treatment of pseudo-phase models

Subramaniam, Perumal,Selvi, Natesan Thamil

, p. 1019 - 1034 (2015/11/27)

The influence of cetyltrimethylammonium bromide, CTAB, on the oxidative decarboxylation of phenylsulfinylacetic acid, PSAA, and several meta- and para-substituted PSAAs by Cr(VI) was investigated in 95 % H2O-5 % CH3CN medium. The rate profile displayed a peculiar trend with an initial rate increase at low CTAB followed by sharp rate inhibition at higher CTAB concentrations. The initial rate acceleration could be explained by strong binding of SO42- on the positively charged micellar surface. The specific partitioning of PSAA in the micellar phase by hydrophobic interaction and the oxidizing species HCrO3+ in aqueous phase by electrostatic repulsion accounted for the rate retardation at higher CTAB concentrations. The Hammett plot with different substituted PSAAs showed excellent correlation affording negative ? value, which supports the proposed mechanism involving the intermediate formation of sulfonium cation. The obtained ? value in CTAB medium was found to be slightly lower than that in aqueous medium. Quantitative analysis of the rate data for the inhibition shown by CTAB was performed using the Menger-Portnoy and the Piszkiewicz pseudo-phase models. The binding constant for PSAA with micelles was evaluated from the Piszkiewicz cooperative model.

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.

Copper-catalyzed aerobic oxidation and cleavage/formation of C-S bond: A novel synthesis of aryl methyl sulfones from aryl halides and DMSO

Yuan, Gaoqing,Zheng, Junhua,Gao, Xiaofang,Li, Xianwei,Huang, Liangbin,Chen, Huoji,Jiang, Huanfeng

supporting information; experimental part, p. 7513 - 7515 (2012/10/07)

With atmospheric oxygen as the oxidant, a novel copper(i)-catalyzed synthesis of aryl methyl sulfones from aryl halides and widely available DMSO is described. The procedure tolerates aryl halides with various functional groups (such as methoxy, acetyl, chloro, fluoro and nitro groups), which could afford aryl methyl sulfones in moderate to high yields. The copper-catalyzed aerobic oxidation and the cleavage/formation of C-S bond are the key steps for this transformation.

Quinazoline Compounds

-

Page/Page column 41, (2010/12/26)

Disclosed are quinazoline-based modulators of Liver X receptors (LXRs) and related methods. The modulators include compounds of formula (I): in which R1, R2, R3, R4, R5, R6, R7,

Study of regioselective methanesulfonylation of simple aromatics with methanesulfonic anhydride in the presence of zeolite catalysts

Smith, Keith,Ewart, Gordon M.,El-Hiti, Gamal A.,Randles, Kenneth R.

, p. 3150 - 3154 (2007/10/03)

Regioselective methanesulfonylation of simple aromatics using methanesulfonic anhydride can be achieved over zeolite catalysts. For example, methanesulfonylation of toluene over various cation-exchanged zeolite β catalysts affords higher para-selectivity in the synthesis of methyl tolyl sulfone than standard Friedel Crafts methanesulfonylation utilising aluminium chloride.

Selective aromatic electrochemical fluorination of methyl phenyl sulfone

Shainyan,Danilevich,Bel'skii,Stash,Grigor'eva,Chuvashev

, p. 1462 - 1464 (2007/10/03)

Electrochemical fluorination of methyl phenyl sulfone occurs exclusively at the aromatic ring to give isomeric methyl mono- and difluorophenyl sulfones and methyl 3,3,6,6-tetrafluoro-1,4-cyclohexadienyl sulfone.

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