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1-[4-(Methylthio)phenyl]ethan-1-on
Ethanone, 1-[4-(methylthio)phenyl]- · 4-(METHYLTHIO)ACETOPHENONE · 4-METHYLMERCAPTOACETOPHENONE · 4-(METHYLTHIO)ACETOPHENONE 99% · 1-[4-(METHYLTHIO)PHENYL]ETHANONE · 4-(Methyl thio) · p-Acetylthioanisole · 4'-Methylthioacetoph
![Molekülstruktur von 1-[4-(Methylthio)phenyl]ethan-1-on](/img/chemical/74501.png)
Identifikatoren & physikalische Daten
| CAS No. | 1778-09-2 |
|---|---|
| Summenformel | C9H10OS |
| Durchschnittliche Molmasse | 166,24 g/mol |
| Monoisotopische Masse | 166,04523594 g/mol |
| SMILES | CSc1ccc(C(C)=O)cc1 |
| InChIKey | JECUZQLBQKNEMW-UHFFFAOYSA-N |
| PubChem CID | 74501 |
| EC No. | 217-213-1 |
| DTXSID | DTXSID3075129 |
| Lokaler Name | 1-[4-(Methylthio)phenyl]ethan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 136 |
| SpringerMaterials Properties | Dielectric constant |
| Schmelzpunkt | 80-82 °C(lit.) |
| Siedepunkt | 135 °C |
| Dichte | 1.1369 (rough estimate) |
| Brechungsindex | 1.5600 (estimate) |
| Flammpunkt | 135°C/1mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Methanol |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 1860517 |
| InChI | InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 |
| InChIKey | JECUZQLBQKNEMW-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(SC)C=C1)C |
| CAS Datenbank | 1778-09-2(CAS DataBase Reference) |
| NIST chemische Informationen | 4-CH3S-C6H4-COCH3(1778-09-2) |
| EPA chemische Informationen | 4'-(Methylmercapto)acetophenone (1778-09-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 21-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21181 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29309099 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4′-(Methylthio)acetophenone may be used for the synthesis of Vioxx (Rofecoxib), an non-steroidal anti-inflammatory drug (NSAID). It may be used in the synthesis of (E)-1-[4-(methylsulfanyl)phenyl]-3-phenylprop-2-en-1-one.