HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,4-Dimethylbenzolthiol
3,4-DIMETHYLBENZENETHIOL · O-XYLENE-4-THIOL · 3,4-Dimethylthiol · 4-MERCAPTO-O-XYLENE · 3,4-DIMETHYLTHIOPHEN · 3,4-DIMETHYLTHIOPHENE · 3,4-Dimethylthiophenol · Vortioxetine Impurity 42
Identifikatoren & physikalische Daten
| CAS No. | 18800-53-8 |
|---|---|
| Summenformel | C8H10S |
| Durchschnittliche Molmasse | 138,23 g/mol |
| Monoisotopische Masse | 138,05032132 g/mol |
| SMILES | Cc1ccc(S)cc1C |
| InChIKey | IDKCKPBAFOIONK-UHFFFAOYSA-N |
| PubChem CID | 87799 |
| EC No. | 242-587-8 |
| DTXSID | DTXSID4066418 |
| Lokaler Name | 3,4-Dimethylbenzolthiol |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 90,6 |
| LogP (Verteilungskoeffizient) | 3.62 |
| Schmelzpunkt | -30°C (estimate) |
| Siedepunkt | 218 °C (lit.) |
| Dichte | 1.027 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.5736(lit.) |
| Flammpunkt | 194 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa (Säurekonstante) | 6.91±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to light yellow |
| Wichte | 1.027 |
| BRN | 2040353 |
| InChI | 1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 |
| InChIKey | IDKCKPBAFOIONK-UHFFFAOYSA-N |
| SMILES | Cc1ccc(S)cc1C |
| LogP (Verteilungskoeffizient) | 3.328 (est) |
| CAS Datenbank | 18800-53-8(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenethiol, 3,4-dimethyl- (18800-53-8) |
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3334 |
| Zollcode | 29309070 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39-36-7/9 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3,4-Dimethylbenzenethiol may be used in chemical synthesis studies.