4-Mesylphenylacetic acid (HCID 572345)

Namen und Bezeichner

Bevorzugter Name: 4-Mesylphenylacetic acid
IUPAC: 2-(4-methylsulfonylphenyl)acetic acid
Englischer Name: 4-Methylsulphonylphenylacetic acid
Summenformel: C9H10O4S
Molmasse: 214.24

Namen und Synonyme

90536-66-64-(Methylsulfonyl)phenylacetic acid2-(4-(Methylsulfonyl)phenyl)acetic acid4-mesylphenylacetic acid2-[4-(methylsulfonyl)phenyl]acetic acid4-(Methylsulfonyl)benzeneacetic acidC39I2W89XI4-(Methylsulfonyl)-benzeneacetic acid4-(Methylsulfonyl)-phenyl acetic acidDTXSID70341331RefChem:524407DTXCID90292412

Weitere Namen anzeigen

TIMTEC-BB SBB009970Etoricoxib?USP RC BEtocoxib impurity 24-(Methylsulfonyl)phEtoricoxib impurity MOTHER BUILDING BLOCKSEtoricoxib Impurity 284-Mesylbenzeneacetic acidEtoricoxib Intermediate 5

618-577-84-methylsulphonylphenylacetic acid2-(4-methylsulfonylphenyl)acetic acid(4-methanesulfonylphenyl)acetic acid[4-(Methylsulfonyl)phenyl]acetic acidMFCD002164952-(4-Methanesulfonylphenyl)Acetic Acid4-Methanesulfonylphenylacetic acid

Datenbank-Bezeichner

CAS: 90536-66-6
PubChem CID: 572345
DTXSID: DTXSID70341331
UNII: C39I2W89XI
EC Number: 618-577-8
Nikkaji: J373.565F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 79,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 293

Experimentelle und physikochemische Eigenschaften

LogP0.06

Physikochemische Eigenschaften

Schmelzpunkt: 136 · 136-140 °C(lit.)
Siedepunkt: 324.37 °C · 324.37°C (rough estimate)
Dichte: 1.423 · 1.4230 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.9 · 3.90±0.10(Predicted)
Farbe: White to Pale Yellow
Wasserlöslichkeit: slight
BRN: 2646649 · 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 Datenbank: 90536 · 90536-66-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (20.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (20.4%)

Sicherheitsdaten

wgk: 3
hs_code: 29309090
risk_code: 36
hazard_code: Xi
hazard_note: Irritant
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden4-(Methylsulfonyl)phenylacetic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.

Darstellung · 1 Eintrag

synthetischesynthesis 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.