4-Methylthiophenylacetic acid

Bezeichnung:4-Methylthiophenylacetic acid

CAS-Nr16188-55-9

Englisch Name:4-Methylthiophenylacetic acid

CBNumberCB5145142

SummenformelC9H10O2S

Molgewicht182.24

MOL-Datei16188-55-9.mol

4-Methylthiophenylacetic acid physikalisch-chemischer Eigenschaften

Schmelzpunkt	97-98 °C(lit.)
Siedepunkt	337.4±25.0 °C(Predicted)
Dichte	1.23±0.1 g/cm3(Predicted)
storage temp.	2-8°C
Aggregatzustand	powder to crystal
pka	4.34±0.10(Predicted)
Farbe	White to Yellow to Orange
InChI	InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey	AHMLFHMRRBJCRM-UHFFFAOYSA-N
SMILES	C1(CC(O)=O)=CC=C(SC)C=C1
CAS Datenbank	16188-55-9(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	36/37/38
S-Sätze:	26-36
WGK Germany	3
HS Code	29309099
Speicherklasse	11 - Combustible Solids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Gefahreninformationscode (GHS)

4-Methylthiophenylacetic acid Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S36:DE: Bei der Arbeit geeignete Schutzkleidung tragen.
Chemische Eigenschaften
Cream crystalline powder
Verwenden
TiO₂ photocatalytic one-electron oxidation of 4-(methylthio)phenylacetic acid has been reported by time-resolved diffuse reflectance spectroscopy.
Allgemeine Beschreibung
TiO₂ photocatalytic one-electron oxidation of 4-(methylthio)phenylacetic acid has been reported by time-resolved diffuse reflectance spectroscopy.
Synthese

1878-66-6

5188-07-8

16188-55-9

1. 10 g of 4-bromophenylacetic acid was dissolved in 20 mL of DMF under nitrogen protection. 2. 5.0 g of sodium methanethiol and 0.5 g of copper powder were added for nitrogen displacement. 3. The reaction mixture was heated to 130 °C under nitrogen protection and the reaction was stirred for 24 hours. 4. After the reaction was completed, it was cooled to room temperature. 5. The reaction mixture was processed according to the method of Example 1 to finally obtain 4-methylthiophenylacetic acid in 79.3% yield. Alternative steps: 1. 10 g of 4-bromophenylacetic acid was dissolved in 20 mL of DMF under nitrogen protection. 2. 5.0 g of sodium methanethiol and 0.1 g of cuprous bromide were added for nitrogen substitution. 3. The reaction mixture was heated to 130 °C under nitrogen protection and the reaction was stirred for 4 hours. 4. Upon completion of the reaction, the mixture was cooled to room temperature, 5mL of 40% NaOH solution was added and stirred for 10 minutes. 5. Extracted twice with 25mL of ethyl acetate and combined the organic phases. 6. Add 50mL of ethyl acetate and adjust pH to 2-4 with 10% dilute sulfuric acid. 7. Collect the ethyl acetate layer and wash with 10mL of water. 8. Concentrate ethyl acetate to about 20mL by distillation, add 20mL hexane. 9. Heat to reflux to completely dissolve the solid, slowly cool to room temperature and filter to obtain yellow crystals. 10. 6.38g of 4-methylthiophenylacetic acid was obtained after drying in 76.1% yield.
Einzelnachweise
[1] Patent: CN105646306, 2016, A. Location in patent: Paragraph 0011

4-Methylthiophenylacetic acid Upstream-Materialien And Downstream Produkte

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