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Methylphenylsulfid
MPS · Methyl(phenyl)sulfane · PHSME · METHYL PHENYL SULFIDE · THIOANISOL · Thioanisole (L) · Benzene, (methylthio)- · (Methylsulfanyl)benzene
Identifikatoren & physikalische Daten
| CAS No. | 100-68-5 |
|---|---|
| Summenformel | C7H8S |
| Durchschnittliche Molmasse | 124,21 g/mol |
| Monoisotopische Masse | 124,03467126 g/mol |
| SMILES | CSc1ccccc1 |
| InChIKey | HNKJADCVZUBCPG-UHFFFAOYSA-N |
| PubChem CID | 7520 |
| ChEMBL | CHEMBL192899 |
| ChEBI | CHEBI:134281 |
| EC No. | 202-878-2 |
| DTXSID | DTXSID8059217 |
| Lokaler Name | Methylphenylsulfid |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 55,4 |
| Stoffklassen | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.742.6 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.958-0.9681.057 g/mL at 20 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 0.506 mg/mL at 25 °Cinsoluble in watersoluble in alcohol and oil(in ethanol)<1mg/l |
| Siedepunkt | 188.00 to 193.00 °C. @ 760.00 mm Hg188-193 °C188 °C(lit.) |
| Schmelzpunkt | -15 °C−15 °C(lit.) |
| Brechungsindex | 1.532-1.551n20/D 1.587(lit.) |
| Physical Description | Colorless liquid with a stench[Alfa Aesar MSDS]colourless or slightly yellow liquid with unpleasant odour |
| Dampfdruck | 38.5 Pa (20 °C) |
| FEMA | 3873 | METHYL PHENYL SULFIDE |
| Flammpunkt | 135 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Wichte | 1.058 |
| Farbe | Clear light yellow to brown-yellow |
| Geruch | at 0.10 % in propylene glycol. toluene solvent spicy woody sawdust |
| Geruchsart | solvent |
| Biologische Quelle | synthetic |
| JECFA Number | 459 |
| BRN | 1904179 |
| Henry-Konstante | 4.0×10-2 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975) |
| Dielektrizitätskonstante | 4.7599999999999998 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| InChI | 1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
| InChIKey | HNKJADCVZUBCPG-UHFFFAOYSA-N |
| SMILES | CSc1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.9 at 25℃ |
| CAS Datenbank | 100-68-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, (methylthio)-(100-68-5) |
| EPA chemische Informationen | Benzene, (methylthio)- (100-68-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 171 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, (methylthio)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 30-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12381Methyl phenyl sulphide: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] An irritantHarmful by ingestion[Alfa Aesar MSDS] See Benzyl methyl sulfide. |
| Hazard Classes and Categories | Acute Tox. 4 (98.8%)Flammable liquids - Category 3 |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29309070 |
| RTECS-Nr. | DA6200000 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | LD50 orally in Rabbit: 891 mg/kg |
| Gefahrensymbole | Xn |
| hazard_note | Harmful/Stench |
| Sicherheitshinweise (S) | 26-36/39-36/37 |
| Gefahrenklasse | 9Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
Thioanisole is a chiral organosulfide with a wide range of uses in the chemical, pharmaceutical, flavour and fragrance and food industries. Its use in combination with biocatalysts in immobilised cells eliminates the 2-day preparation phase and results in complete bioconversion of thioanisole within 24 hours. Degradative halogenation of thioanisoles by iodine at temperatures between 100 and 150°C produces diphenyl sulfide, diphenyl disulfide, thianthrene and trimethylsulfonium iodide, as well as small amounts of hydrogen sulfide, hydrogen iodide, iodomethane and dimethyl sulfide.
Occurrence
Reported found in coffee.
Verwenden
Thioanisole is used in oxidative biotransformations.