ChemicalBook--->CAS DataBase List--->90536-66-6

90536-66-6

90536-66-6 Structure

90536-66-6 Structure
IdentificationMore
[Name]

4-Methylsulphonylphenylacetic acid
[CAS]

90536-66-6
[Synonyms]

4-MESYLPHENYLACETIC ACID
4-(METHANESULFONYL)PHENYLACETIC ACID
4-(METHYLSULFONYL)PHENYLACETIC ACID
4-METHYLSULPHONYLPHENYLACETIC ACID
TIMTEC-BB SBB009970
4-methylsulfonyl benzeneacetic acid
4-(Methylsulfonyl)PhenylAceticAcid,Etoricoxib
4-Methyl Sulphonile Phenyle Acetic Acid
4-(Methanesulfonyl)phenylaceticacid,97%
4-Methylsulfonylphenylacetic
Benzeneacetic acid, 4-(methylsulfonyl)-
4-Mesylbenzeneacetic acid
[EINECS(EC#)]

618-577-8
[Molecular Formula]

C9H10O4S
[MDL Number]

MFCD00216495
[Molecular Weight]

214.24
[MOL File]

90536-66-6.mol
Chemical PropertiesBack Directory
[Appearance]

yellow to beige-brown crystalline powder
[Melting point ]

136-140 °C(lit.)
[Boiling point ]

324.37°C (rough estimate)
[density ]

1.4230 (rough estimate)
[refractive index ]

1.6000 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

DMSO (Slightly), Methanol (Slightly)
[form ]

Solid
[pka]

3.90±0.10(Predicted)
[color ]

White to Pale Yellow
[Water Solubility ]

slight
[BRN ]

2646649
[InChI]

InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
[InChIKey]

HGGWOSYNRVOQJH-UHFFFAOYSA-N
[SMILES]

C1(CC(O)=O)=CC=C(S(C)(=O)=O)C=C1
[CAS DataBase Reference]

90536-66-6(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H319
[Precautionary statements ]

P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

R36:Irritating to the eyes.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HS Code ]

29309090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

4-Methylsulphonylphenylacetic acid(90536-66-6).msds
Hazard InformationBack Directory
[Chemical Properties]

yellow to beige-brown crystalline powder
[Uses]

4-(Methylsulfonyl)phenylacetic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.
[Application]

4-(Methylsulfonyl)phenylacetic Acid is an intermediate used to prepare heterocyclic diaryl compounds as selective COX-2 inhibitors. It is also used to synthesize hydroxyfuranones as antioxidants and antiinflammatory agents.
[Preparation]

synthesis of 4-(Methylsulfonyl)phenylacetic acid: 1-(4-Methanesulfonyl-phenyl)-ethanone (20 mmol), morpholine (60 mmol) and elemental sulfur (40 mmol) were added in a round-bottom flask and refluxed for 2 h at 398 K. A 3N solution of NaOH (20 ml) was then added, and the reaction mixture refluxed for an additional 30 min. After cooling, the mixture was filtered and the filtrate was acidified with HCl to pH 6. The solution was again filtered off and washed with ethyl acetate. The resulting aqueous fraction was finally acidified with diluted HCl, to yield the pure product as a white solid. Crystals suitable for X-ray analysis were obtained by slow evaporation of an ethanol/water (1:1 v/v) solution.
[Synthesis]

METHYL 2-(4-(METHYLSULFONYL)PHENYL)ACETATE

300355-18-4

4-Methylsulphonylphenylacetic acid

90536-66-6

General Steps: Scheme I (c) Synthesis of Intermediate-9 Reagents and conditions: i) Methanol, concentrated sulfuric acid, reflux, 3 hours; ii) Methyl iodide, potassium carbonate, N,N-dimethylformamide, room temperature, 3 hrs; iii) m-chloroperbenzoic acid, dichloromethane, room temperature, 12 hours; iv) sodium hydroxide, methanol, water, room temperature, 12 hours. Step iv: Synthesis of 2-(4-(methylsulfonyl)phenyl)acetic acid The method of step-v of Scheme 1 (a) was used to obtain the title compound [0.56 g, 51% yield]. NMR (300 MHz, DMSO-d6): δ 12.58 (s, 1H), 7.88-7.85 (m, 2H), 7.54-7.52 (m, 2H), 3.73 (s, 2H), 3.20 (s, 3H). Step v: Synthesis of 2-(4-(ethylsulfonyl)phenyl)acetic acid To a 50mL round bottom flask was added ethyl 2-(4-(ethylsulfonyl)phenyl)acetate (2.5g, 0.0098mol) and ethanol (18mL). To the same flask was added aqueous sodium hydroxide (1.42 g, 0.0355 mol, dissolved in 18 mL of water) and then stirred at room temperature for 12 hours. The volatiles were evaporated under reduced pressure to give a residue. The residue was acidified with dilute hydrochloric acid to pH 5.0. The organic layer was extracted with ethyl acetate, separated, washed with brine, dried with anhydrous sodium sulfate, and evaporated under reduced pressure to give the title compound [2.4 g, 91% yield]. NMR (400 MHz, DMSO-d6): δ 12.5 (brs, 1H), 7.84 (d, 2H), 7.56 (d, 2H), 3.74 (s, 2H), 3.13 (q, 2H), 1.20 (t, 3H).

[References]

[1] Patent: WO2015/101928, 2015, A1. Location in patent: Page/Page column 33; 35; 37
Spectrum DetailBack Directory
[Spectrum Detail]

4-Methylsulphonylphenylacetic acid(90536-66-6)1HNMR
4-Methylsulphonylphenylacetic acid(90536-66-6)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

4-(Methylsulfonyl)phenylacetic acid, 97%(90536-66-6)
[Sigma Aldrich]

90536-66-6(sigmaaldrich)
[TCI AMERICA]

4-(Methylsulfonyl)phenylacetic Acid,>98.0%(T)(90536-66-6)
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