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2-Methyl-1,3-dithian
2-methyl-m-dithian · 2-Methyl-m-dithiane · 2-methyl-3-dithiane · methyl-2dithiane-1,3 · Methyl-2 dithiane-1,3 · m-Dithiane, 2-methyl- · 2-Methyl-1,3-dithiane · 1,3-Dithiane, 2-methyl-
Identifikatoren & physikalische Daten
| CAS No. | 6007-26-7 |
|---|---|
| Summenformel | C5H10S2 |
| Durchschnittliche Molmasse | 134,3 g/mol |
| Monoisotopische Masse | 134,02239232 g/mol |
| SMILES | CC1SCCCS1 |
| InChIKey | KXROTPXCYDXGSC-UHFFFAOYSA-N |
| PubChem CID | 22329 |
| EC No. | 227-859-6 |
| DTXSID | DTXSID90208795 |
| Lokaler Name | 2-Methyl-1,3-dithian |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 48 |
| Stoffklassen | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Chemical shift |
| Physical Description | Clear brown liquid[Sigma-Aldrich MSDS] |
| Siedepunkt | 56-59 °C/3 mmHg (lit.) |
| Dichte | 1.121 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.560(lit.) |
| Flammpunkt | 180 °F |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | Liquid |
| Farbe | Colorless to brown |
| Geruch | at 0.10 % in dipropylene glycol. sulfurous |
| Geruchsart | sulfurous |
| Löslichkeit | Not miscible or difficult to mix in water. Soluble in alcohol. |
| BRN | 102766 |
| InChI | 1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3 |
| InChIKey | KXROTPXCYDXGSC-UHFFFAOYSA-N |
| SMILES | CC1SCCCS1 |
| LogP (Verteilungskoeffizient) | 2.265 (est) |
| CAS Datenbank | 6007-26-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 1,200 mg/kg[RTECS] May cause irritation[Sigma-Aldrich MSDS] See 1,3-Dithiane. |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3334 |
| Zollcode | 2934999090 |
| RTECS-Nr. | JO5263000 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
It has been employed in the synthesis of methyl ketones. 2-Methyl-1,3-dithiane is suitable for use in the preparation of potassium trifluoro(2-methyl-1,3-dithiano)borate.