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Imidothiocarbonsäure-phenylmethyl-ester-monohydrochlorid
SBT · btkh · tl944 · NSC3206 · U-19451A · usafek-2124 · WLN: MUYZS1R &GH · 2-BENZYL-ISOTHIOUREA
Identifikatoren & physikalische Daten
| CAS No. | 538-28-3 |
|---|---|
| Summenformel | C8H10N2S.ClH |
| Durchschnittliche Molmasse | 202,71 g/mol |
| SMILES | Cl.N=C(N)SCc1ccccc1 |
| InChIKey | WJAASTDRAAMYNK-UHFFFAOYSA-N |
| PubChem CID | 10852 |
| ChEMBL | CHEMBL1224309 |
| EC No. | 208-688-6 |
| Lokaler Name | Imidothiocarbonsäure-phenylmethyl-ester-monohydrochlorid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 75,2 |
|---|---|
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 130 |
| Stoffklassen | Nitrogen Compounds -> Thiourea Compounds |
| Physical Description | Solid[Merck Index] White hygroscopic crystals[Alfa Aesar MSDS] |
| Schmelzpunkt | 172-177 °C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | methanol: soluble1g/10 mL, clear, colorless to very faintly yellow250 g/L (15 ºC) |
| Aggregatzustand | powder to crystal |
| Farbe | White |
| Merck | 14,1146 |
| BRN | 3656719 |
| InChI | InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)1H |
| InChIKey | WJAASTDRAAMYNK-UHFFFAOYSA-N |
| SMILES | C1(C=CC=CC=1)CSC(=N)N.Cl |
| CAS Datenbank | 538-28-3(CAS DataBase Reference) |
| EPA chemische Informationen | Carbamimidothioic acid, phenylmethyl ester, monohydrochloride (538-28-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Carbamimidothioic acid, phenylmethyl ester, monohydrochloride2-Benzylisothiouronium chloride: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritantHighly toxic by ingestion[Alfa Aesar MSDS] See Thiourea. |
| Hazard Classes and Categories | Acute Tox. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 29309070 |
| RTECS-Nr. | UM0738000 |
| R-Sätze (R) | 25 |
| Toxizität | LD50 oral in rat: 27mg/kg |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 36/37/39-45-28A |
| Gefahrenklasse | 6.1Acute Tox. 2 Oral |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
Reagent for cobalt and nickel; identification and separation of carboxylic, sulfinic, and sulfonic acid.