HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Methoxythiophenol
Thioguaiacol · Benzenethiol, 2-methoxy- · 2-METHOXYTHIOPHENOL · 2-MERCAPTOANISOLE · ortho-thioguaiacol · O-METHOXYTHIOPHENOL · 2-Methoxythiophenole · 2-methoxy-benzenethio
Identifikatoren & physikalische Daten
| CAS No. | 7217-59-6 |
|---|---|
| Summenformel | C7H8OS |
| Durchschnittliche Molmasse | 140,2 g/mol |
| Monoisotopische Masse | 140,02958588 g/mol |
| SMILES | COc1ccccc1S |
| InChIKey | DSCJETUEDFKYGN-UHFFFAOYSA-N |
| PubChem CID | 23642 |
| ChEMBL | CHEMBL333973 |
| ChEBI | CHEBI:173586 |
| EC No. | 230-605-7 |
| DTXSID | DTXSID0064595 |
| Lokaler Name | 2-Methoxythiophenol |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 10,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 85 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.137-1.1491.152 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Practically insoluble or insoluble in waterSoluble (in ethanol)H2O: insolubleH2O: insolublealcohol: soluble |
| Siedepunkt | 99.00 °C. @ 8.00 mm Hg225-228 °C99 °C/8 mmHg (lit.) |
| Brechungsindex | 1.589-1.595n20/D 1.591(lit.) |
| Physical Description | Colourless to yellowish liquidPungent, onion aroma |
| Schmelzpunkt | 306.7-313.7 °C (decomp) |
| FEMA | 4159 | 2-MERCAPTOANISOLE |
| Flammpunkt | 204 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa (Säurekonstante) | 6.62±0.43(Predicted) |
| Aggregatzustand | Liquid |
| Wichte | 1.152 |
| Farbe | Clear yellow |
| Geruch | at 1.00 % in propylene glycol. meaty smoked sausage powdery sweet spicy phenolic sulfurous |
| Geruchsart | meaty |
| Biologische Quelle | synthetic |
| JECFA Number | 1666 |
| BRN | 2042178 |
| Stabilität | Moisture Sensitive |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3 |
| InChIKey | DSCJETUEDFKYGN-UHFFFAOYSA-N |
| SMILES | COc1ccccc1S |
| LogP (Verteilungskoeffizient) | 204.00 °F. TCC |
| CAS Datenbank | 7217-59-6(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenethiol, 2-methoxy- (7217-59-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 292 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenethiol, 2-methoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzenethiol, 2-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 10-13-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3334 |
| Zollcode | 29309090 |
| RTECS-Nr. | DC1790000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful/Stench |
| Sicherheitshinweise (S) | 26-36/37-37/39 |
| Gefahrenklasse | IRRITANT, STENCHAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in coffee.
Verwenden
2-Methoxythiophenol is used in the synthesis of berberine-thiophenyl hybrids as multifunctional agents. Inhibition of acetylcholinesterase, butyrylcholinesterase and AB aggregation antioxidant activity.