HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Dimethylthiocarbamoylchlorid
Dimethylcarbamothioic chloride · N,N-DIMETHYLTHIOCARBAMOYL CHLORIDE · N,N-Dimethylaminothioformyl chloride · N,N-Dimethylcarbamothioyl chloride · thiocarbamoyL · DiMethylthiocarbaMoy · N,N-Dimethylaminothioformyl · Dimethylthyocarbamoyl cloride
Identifikatoren & physikalische Daten
| CAS No. | 16420-13-6 |
|---|---|
| Summenformel | C3H6ClNS |
| Durchschnittliche Molmasse | 123,61 g/mol |
| Monoisotopische Masse | 122,99094787 g/mol |
| SMILES | CN(C)C(=S)Cl |
| InChIKey | PHWISQNXPLXQRU-UHFFFAOYSA-N |
| PubChem CID | 27871 |
| EC No. | 240-468-5 |
| DTXSID | DTXSID4066048 |
| Lokaler Name | Dimethylthiocarbamoylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 61,8 |
| Stoffklassen | Toxic Gases & Vapors -> Acid Halides |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Physical Description | Pale yellow solid[Alfa Aesar MSDS] |
| Schmelzpunkt | 39-43 °C (lit.) |
| Siedepunkt | 90-95 °C/0.5 mmHg (lit.) |
| Dichte | 1.204 (estimate) |
| Brechungsindex | 1.6100 (estimate) |
| Flammpunkt | 209 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in chloroform and tetrahydrofuran.reacts |
| pKa (Säurekonstante) | 0.30±0.50(Predicted) |
| Aggregatzustand | Low Melting Crystalline Solid or Crystals |
| Farbe | Slightly yellow to yellow |
| BRN | 635823 |
| InChI | 1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3 |
| InChIKey | PHWISQNXPLXQRU-UHFFFAOYSA-N |
| SMILES | CN(C)C(Cl)=S |
| CAS Datenbank | 16420-13-6(CAS DataBase Reference) |
| NIST chemische Informationen | Carbamothioic chloride, dimethyl-(16420-13-6) |
| EPA chemische Informationen | Carbamothioic chloride, dimethyl- (16420-13-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH290 (13.2%): May be corrosive to metals [Warning Corrosive to Metals]P234, P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P390, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | Causes burnsToxic by ingestion[Alfa Aesar MSDS] See Dimethyl carbamoyl chloride. |
| Hazard Classes and Categories | Met. Corr. 1 (13.2%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 10-19-21 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29302000 |
| R-Sätze (R) | 22-34-29-14 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45-8-30-22-27 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Dimethylthiocarbamoyl chloride is used as an intermediate in the synthesis of pharmaceuticals. It finds application in chemoselective deoxygenation of pyridine-N-oxides. It is also used as a starting reagent in the synthesis of dimethylthiocarbamates.