HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Methoxybenzolthiol
4-METHOXYTHIOPHENOL · Benzenethiol, 4-methoxy- · p-Methoxy thiophenol · P-METHOXYBENZENETHIOL · NSC 100727 · 2-Mercaptoanisol · 4-MERCAPTOANISOLE · para-thioguaiacol
Identifikatoren & physikalische Daten
| CAS No. | 696-63-9 |
|---|---|
| Summenformel | C7H8OS |
| Durchschnittliche Molmasse | 140,2 g/mol |
| Monoisotopische Masse | 140,02958588 g/mol |
| SMILES | COc1ccc(S)cc1 |
| InChIKey | NIFAOMSJMGEFTQ-UHFFFAOYSA-N |
| PubChem CID | 12765 |
| ChEMBL | CHEMBL119636 |
| EC No. | 211-799-2 |
| DTXSID | DTXSID60219873 |
| Lokaler Name | 4-Methoxybenzolthiol |
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 | 77 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 291.7-295.8 °C (decomp) |
| Siedepunkt | 100-103 °C/13 mmHg (lit.) |
| Dichte | 1.14 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.5831(lit.) |
| Flammpunkt | 205 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Not miscible or difficult to mix. |
| pKa (Säurekonstante) | 6.76±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Wichte | 1.140 |
| Farbe | Clear colorless to light yellow |
| BRN | 1446910 |
| InChI | 1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3 |
| InChIKey | NIFAOMSJMGEFTQ-UHFFFAOYSA-N |
| SMILES | COc1ccc(S)cc1 |
| LogP (Verteilungskoeffizient) | 2.320 (est) |
| CAS Datenbank | 696-63-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 56 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzenethiol, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (98.2%) |
| F | 10-13-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29309090 |
| RTECS-Nr. | DC1800000 |
| R-Sätze (R) | 20/21/22-36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful/Stench |
| Sicherheitshinweise (S) | 26-36/37-37/39 |
| Gefahrenklasse | IRRITANT, STENCHAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
4-Methoxythiophenol is used in preparing samples for self-assembled monolayers (SAMs) characterization and to study SAMs effect on both n- and p-channel organic thin film transistors. It is also used in cesium fluoride-Celite catalyzed preparation of thioethers and thioesters.