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4-(Phenyl)thiosemicarbazid
4-PHENYLTHIOSEMICARBAZIDE · N-Phenylhydrazinecarbothioamide · usafek-5426 · AKOS B001502 · WLN: ZMYUS&MR · 4-Phenylthiosemica · TIMTEC-BB SBB007538 · 4-PHENYL-3-THIOSEMIC
Identifikatoren & physikalische Daten
| CAS No. | 5351-69-9 |
|---|---|
| Summenformel | C7H9N3S |
| Durchschnittliche Molmasse | 167,23 g/mol |
| Monoisotopische Masse | 167,05171829 g/mol |
| SMILES | NNC(=S)Nc1ccccc1 |
| InChIKey | KKIGUVBJOHCXSP-UHFFFAOYSA-N |
| PubChem CID | 730679 |
| ChEMBL | CHEMBL4521724 |
| EC No. | 226-329-1 |
| DTXSID | DTXSID6063808 |
| Lokaler Name | 4-(Phenyl)thiosemicarbazid |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 82,2 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 132 |
| Schmelzpunkt | 138-140 °C (lit.) |
| Siedepunkt | 287.4±23.0 °C(Predicted) |
| Dichte | 1.1960 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | methanol: 50 mg/mL, clear |
| pKa (Säurekonstante) | 11.01±0.70(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| BRN | 608285 |
| InChI | InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11) |
| InChIKey | KKIGUVBJOHCXSP-UHFFFAOYSA-N |
| SMILES | N(C(NC1=CC=CC=C1)=S)N |
| CAS Datenbank | 5351-69-9(CAS DataBase Reference) |
| EPA chemische Informationen | Hydrazinecarbothioamide, N-phenyl- (5351-69-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (93.5%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Hydrazinecarbothioamide, N-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 2 (93.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 29309090 |
| RTECS-Nr. | VT4025000 |
| R-Sätze (R) | 25 |
| Gefahrensymbole | T,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 45 |
| Gefahrenklasse | 6.1Acute Tox. 2 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
4-Phenylthiosemicarbazide was used in the synthesis of amberlite XAD resins. It was also used in the synthesis of a series of thiosemicarbazones.