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(Methylsulfinyl)benzol
(Methylsulfinyl)benzene · Phenyl methyl sulfoxide · METHYL PHENYL SULPHOXIDE · DK490 · DKFELEX0114 · Thioanisole S-oxide · Methyl phenyl sulfoxide · MethylPhenylSulfoxide>(methylsulphinyl)benzene
Identifikatoren & physikalische Daten
| CAS No. | 1193-82-4 |
|---|---|
| Summenformel | C7H8OS |
| Durchschnittliche Molmasse | 140,2 g/mol |
| Monoisotopische Masse | 140,02958588 g/mol |
| SMILES | CS(=O)c1ccccc1 |
| InChIKey | JXTGICXCHWMCPM-UHFFFAOYSA-N |
| PubChem CID | 14516 |
| ChEMBL | CHEMBL326279 |
| ChEBI | CHEBI:134307 |
| EC No. | 214-781-2 |
| DTXSID | DTXSID40870860 |
| Lokaler Name | (Methylsulfinyl)benzol |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 36,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 105 |
| Stoffklassen | Other Classes -> Sulfur Compounds |
| LogP (Verteilungskoeffizient) | 0.55 |
| Dampfdruck | 0.02 [mmHg] |
| Physical Description | White hygroscopic crystalsmp = 34-36 deg C[Acros Organics MSDS] |
| Schmelzpunkt | 26-29 °C (lit.) |
| Siedepunkt | 139-140 °C/14 mmHg (lit.) |
| Dichte | 1.1182 (rough estimate) |
| Brechungsindex | n20/D 1.5775(lit.) |
| Flammpunkt | 187 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Crystalline Low Melting Mass |
| Farbe | White |
| BRN | 1904976 |
| InChI | InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3 |
| InChIKey | JXTGICXCHWMCPM-UHFFFAOYSA-N |
| SMILES | C1(S(C)=O)=CC=CC=C1 |
| CAS Datenbank | 1193-82-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzene, (methylsulfinyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[Acros Organics MSDS] See Dimethyl sulfoxide. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29309090 |
| R-Sätze (R) | 37/38-41 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-39-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Methyl phenyl sulfoxide has been used in the synthesis of:isotopically labelled 1, 3-dithiane, a useful labeled synthonnelfinavir, potent HIV-protease inhibitorsulfoximines and in studies on solvent-water partitioning