HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Ethylthio)benzoesaeure
TIMTEC-BB SBB000236 · RARECHEM AL BE 1513 · 4-ethylsulfanylbenzoicaci · 4-(Ethylthio)benzoic acid · 4-ethylsulfanylbenzoic acid · Benzoic acid, 4-(ethylthio)- · 4-(Ethylthio)benzoic acid,99% · 4-(ETHYLTHIO)BENZOIC ACID 98%
Identifikatoren & physikalische Daten
| CAS No. | 13205-49-7 |
|---|---|
| Summenformel | C9H10O2S |
| Durchschnittliche Molmasse | 182,24 g/mol |
| Monoisotopische Masse | 182,04015056 g/mol |
| SMILES | CCSc1ccc(C(=O)O)cc1 |
| InChIKey | LDYCQBKCUOVGDA-UHFFFAOYSA-N |
| PubChem CID | 83231 |
| EC No. | 236-172-0 |
| DTXSID | DTXSID40157325 |
| Lokaler Name | 4-(Ethylthio)benzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 145-147 °C (lit.) |
| Siedepunkt | 329.8±25.0 °C(Predicted) |
| Dichte | 1.23±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. 2-8°C |
| pKa (Säurekonstante) | 4.24±0.10(Predicted) |
| Aggregatzustand | solid |
| InChI | 1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) |
| InChIKey | LDYCQBKCUOVGDA-UHFFFAOYSA-N |
| SMILES | CCSc1ccc(cc1)C(O)=O |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Ethylthio)benzoic acid may be used in chemical synthesis studies.