HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 286337Erstellt: 4. November 2026
1,4-Thiazepan-5-one
1,4-Thiazepan-5-one · Perhydro-1,4-thazepin-5-one · Tetrahydro-1,4-thiazepan-5-one · 1,4-Thiazepin-5(2H)-one,tetrahydro-
https://huagongshe.com/de/chemical/286337
Identifikatoren & physikalische Daten
| CAS No. | 2896-98-2 |
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| Summenformel | C5H9NOS |
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| Durchschnittliche Molmasse | 131,2 g/mol |
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| Monoisotopische Masse | 131,04048508 g/mol |
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| SMILES | O=C1CCSCCN1 |
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| InChIKey | YBUWZZKYXPWDGO-UHFFFAOYSA-N |
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| PubChem CID | 286337 |
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| EC No. | 803-435-1 |
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| DTXSID | DTXSID40301568 |
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Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
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| Polarare Oberfläche (TPSA) | 54,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 8 |
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| Formalladung | 0 |
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| Komplexität | 94,4 |
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| Schmelzpunkt | 113-114 °C |
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| Siedepunkt | 347.4±35.0 °C(Predicted) |
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| Dichte | 1.129±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
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| Aggregatzustand | solid |
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| pKa (Säurekonstante) | 15.80±0.20(Predicted) |
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| InChI | 1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7) |
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| InChIKey | YBUWZZKYXPWDGO-UHFFFAOYSA-N |
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| SMILES | O=C1CCSCCN1 |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 3 (97.4%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| UN-Transportnummer | UN 2810 6.1 / PGIII |
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| R-Sätze (R) | 25-52 |
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| Gefahrensymbole | T |
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| Sicherheitshinweise (S) | 45 |
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| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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| Gefahrenklasse | Acute Tox. 3 OralAquatic Chronic 2 |
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