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3,4-Dichlorbenzolthiol
3,4-Dichloro · 3,4-DICHLOROTHIOPHEN · 3,4-Dichlorothiophenol · 3,4-DICHLOROBENZENETHIOL · 3,4 Dichloro Thiophenole · 3,4-Dichlorothiophenol 98% · 3,4-Dichlorothiophenol,97% · 3,4-DICHLOROPHENYLMERCAPTAN
Identifikatoren & physikalische Daten
| CAS No. | 5858-17-3 |
|---|---|
| Summenformel | C6H4Cl2S |
| Durchschnittliche Molmasse | 179,07 g/mol |
| Monoisotopische Masse | 177,94107649 g/mol |
| SMILES | Sc1ccc(Cl)c(Cl)c1 |
| InChIKey | HNJZDPKMMZXSKT-UHFFFAOYSA-N |
| PubChem CID | 79964 |
| EC No. | 227-485-3 |
| DTXSID | DTXSID80207292 |
| Lokaler Name | 3,4-Dichlorbenzolthiol |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 97,1 |
| Schmelzpunkt | 21 °C |
| Siedepunkt | 119-120 °C10 mm Hg(lit.) |
| Dichte | 1.407 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.623(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C, stored under nitrogen |
| pKa (Säurekonstante) | 5.35±0.10(Predicted) |
| Aggregatzustand | Liquid or Low Melting Solid |
| Wichte | 1.407 |
| Farbe | Cloudy colorless to yellow or white to yellow |
| BRN | 2042869 |
| InChI | 1S/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H |
| InChIKey | HNJZDPKMMZXSKT-UHFFFAOYSA-N |
| SMILES | Sc1ccc(Cl)c(Cl)c1 |
| CAS Datenbank | 5858-17-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29309090 |
| R-Sätze (R) | 36/37/38-41-37/38-22 |
| Gefahrensymbole | Xi,T,Xn |
| hazard_note | Toxic/Stench |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANT, STENCHAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3,4-Dichlorobenzenethiol was employed as probe for detection of methylating agent production during exposure of N-nitrosodimethylamine to rat liver S-9 preparations. It was used as trapping agent for electrophiles produced in vitro or in vivo. It was used to develop surface-enhanced Raman sensor for detection of biowarfare agent and glucose.