HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Phenylthioxochlorformiat
O-Phenyl carbonochloridothioate · PHENYL CHLOROTHIONOFORMATE · O-PHENYL CHLOROTHIONOFORMATE · Phenoxythiocarbonyl chloride · phenylcarbonochloridothioate · phenyl chloromethanethioate · PHENYL THIONOCHLOROFORMATE · phenyl thioxochloroformate
Identifikatoren & physikalische Daten
| CAS No. | 1005-56-7 |
|---|---|
| Summenformel | C7H5ClOS |
| Durchschnittliche Molmasse | 172,63 g/mol |
| Monoisotopische Masse | 171,97496346 g/mol |
| SMILES | S=C(Cl)Oc1ccccc1 |
| InChIKey | KOSYAAIZOGNATQ-UHFFFAOYSA-N |
| PubChem CID | 70498 |
| EC No. | 213-736-4 |
| DTXSID | DTXSID40143349 |
| Lokaler Name | Phenylthioxochlorformiat |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 41,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 121 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 51 °C |
| Siedepunkt | 81-83 °C/6 mmHg (lit.) |
| Dichte | 1.248 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.581(lit.) |
| Flammpunkt | 179 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | Chloroform, Ethyl Acetatedecomposes |
| Aggregatzustand | Liquid |
| Wichte | 1.248 |
| Farbe | Clear yellow |
| BRN | 774830 |
| InChI | InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H |
| InChIKey | KOSYAAIZOGNATQ-UHFFFAOYSA-N |
| SMILES | C(Cl)(=S)OC1=CC=CC=C1 |
| CAS Datenbank | 1005-56-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 17-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34501Phenyl thioxochloroformate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 29309070 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Phenyl Chlorothionoformate is used in the preparation of an bicyclic thymidine analogs as selective inhibitors of Thymidine monophosphate kinase Mycobacterium tuberculosis (TMPKmt).