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2,5-Dichlorbenzolthiol
2,5-DICHLOROBENZENETHIOL · 2,5-DICHLOROTHIOPHENOL · Dichlorobenzenthiol,97% · 2,5-Dichlorobenzenthiol · 2,5-dichloro-benzenethio · 2,5-Dichloro Thipphenole · Thiophenol, 2,5-dichloro- · 2,5-Dichlorothiophenol,98%
Identifikatoren & physikalische Daten
| CAS No. | 5858-18-4 |
|---|---|
| Summenformel | C6H4Cl2S |
| Durchschnittliche Molmasse | 179,07 g/mol |
| Monoisotopische Masse | 177,94107649 g/mol |
| SMILES | Sc1cc(Cl)ccc1Cl |
| InChIKey | QIULLHZMZMGGFH-UHFFFAOYSA-N |
| PubChem CID | 79965 |
| EC No. | 227-486-9 |
| DTXSID | DTXSID6064034 |
| Lokaler Name | 2,5-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 | 22-25°C |
| Siedepunkt | 112-116 °C/50 mmHg (lit.) |
| Dichte | 1.3905 (estimate) |
| Brechungsindex | 1.62 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | powder to lump to clear liquid |
| pKa (Säurekonstante) | 5.12±0.48(Predicted) |
| Farbe | White or Colorless to Light yellow |
| BRN | 2042866 |
| InChI | 1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H |
| InChIKey | QIULLHZMZMGGFH-UHFFFAOYSA-N |
| SMILES | Sc1cc(Cl)ccc1Cl |
| CAS Datenbank | 5858-18-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenethiol, 2,5-dichloro-(5858-18-4) |
| EPA chemische Informationen | Benzenethiol, 2,5-dichloro- (5858-18-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (14.6%): 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 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 (14.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29309090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Harmful/Stench |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANT, STENCHEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
2,5-Dichlorobenzenethiol may be used in the synthesis of radiolabeled alkyl aryl ethers and sulphides via phase transfer catalysis and chlorinated biphenyl methylsulfonyl metabolites.