HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,3-Dithian
1,3-Dithian · M-DITHIANE · 1,3-DITHIANE · Dithiane-1,3 · 1,3-Dithane · META-DITHIANE · 1,3-Dithiane>1,3-Dithiane,97% · 1,3-Dithiane,99%
Identifikatoren & physikalische Daten
| CAS No. | 505-23-7 |
|---|---|
| Summenformel | C4H8S2 |
| Durchschnittliche Molmasse | 120,2 g/mol |
| Monoisotopische Masse | 120,00674226 g/mol |
| SMILES | C1CSCSC1 |
| InChIKey | WQADWIOXOXRPLN-UHFFFAOYSA-N |
| PubChem CID | 10451 |
| ChEBI | CHEBI:47845 |
| EC No. | 208-006-7 |
| DTXSID | DTXSID40198516 |
| Lokaler Name | 1,3-Dithian |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 32,5 |
| Stoffklassen | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Coriolis coupling |
| Schmelzpunkt | 54 °C52-54 °C (lit.) |
| Physical Description | White crystalline powder with a stench[Alfa Aesar MSDS]Solid |
| Siedepunkt | 207-208°C |
| Dichte | 1.062 (estimate) |
| Brechungsindex | 1.5981 (estimate) |
| Flammpunkt | 195 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Crystals, Needles or Powder |
| pKa (Säurekonstante) | 31(at 25℃) |
| Farbe | White to pale beige |
| Geruch | at 0.01 % in propylene glycol. alliaceous roasted |
| Geruchsart | alliaceous |
| Löslichkeit | Soluble in benzene, ether, chloroform and terahydrofuran. Slightly soluble in water. |
| Spezifische Wärmekapazität | Cp(gas): 0.92 J/(g·K), at 25℃ |
| BRN | 102534 |
| InChI | 1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2 |
| InChIKey | WQADWIOXOXRPLN-UHFFFAOYSA-N |
| SMILES | C1CSCSC1 |
| LogP (Verteilungskoeffizient) | 1.729 (est) |
| CAS Datenbank | 505-23-7(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Dithiane(505-23-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1,3-Dithiane: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 1,500 mg/kg[RTECS] An irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1325 4.1/PG 2 |
| Zollcode | 29349990 |
| RTECS-Nr. | JO5070000 |
| R-Sätze (R) | 20/21/22 |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | 4.1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,3-Dithiane is used in umpolung reactions such as the Corey-Seebach reaction. It acts as a reagent for the deoxygenation of sulfoxides to their corresponding sulfides. Further, it is used as a protecting group for carbonyl compounds used in organic synthesis. It serves as a useful labeled synthon. In addition to this, it is used in the preparation of 2-ethyl-[1,3]dithiane.