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HCID 853676Erstellt: 27. Oktober 2026
4,5-Diphenyl-4-oxazolin-2-thion
TIMTEC-BB SBB007600 · LABOTEST-BB LT00154572 · 4,5-DIPHENYL-OXAZOL-2-THIOL · 4,5-DIPHENYLOXAZOLE-2-THIOL · 4,5-DIPHENYL-2-OXAZOLETHIOL · 4,5-diphenylazole-2(3H)thione · 2 MERCAPTO-4,5-DIPHENYLOXAZOLE · 4,5-Diphenyl-2-oxazolethiol>4,5-Diphenyl-2-mercaptooxazole
https://huagongshe.com/de/chemical/853676
Identifikatoren & physikalische Daten
| CAS No. | 6670-13-9 |
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| Summenformel | C15H11NOS |
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| Durchschnittliche Molmasse | 253,32 g/mol |
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| Monoisotopische Masse | 253,05613497 g/mol |
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| SMILES | S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)o1 |
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| InChIKey | NYQSTRUSYDZNHC-UHFFFAOYSA-N |
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| PubChem CID | 853676 |
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| ChEBI | CHEBI:228551 |
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| EC No. | 229-707-4 |
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| DTXSID | DTXSID90216850 |
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| Lokaler Name | 4,5-Diphenyl-4-oxazolin-2-thion |
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Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
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| Polarare Oberfläche (TPSA) | 53,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 18 |
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| Formalladung | 0 |
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| Komplexität | 352 |
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| Schmelzpunkt | 254-257 °C(lit.) |
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| Siedepunkt | 390.6±52.0 °C(Predicted) |
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| Dichte | 1.1949 (rough estimate) |
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| Brechungsindex | 1.7500 (estimate) |
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| Lagerbedingungen | Inert atmosphere,Room Temperature |
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| Aggregatzustand | powder to crystal |
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| pKa (Säurekonstante) | 8.15±0.60(Predicted) |
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| Farbe | White to Light yellow |
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| InChI | 1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18) |
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| InChIKey | NYQSTRUSYDZNHC-UHFFFAOYSA-N |
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| SMILES | Sc1nc(-c2ccccc2)c(o1)-c3ccccc3 |
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| CAS Datenbank | 6670-13-9(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 3 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. 4 (91.3%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| UN-Transportnummer | UN 3335 |
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| Zollcode | 2934999090 |
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| R-Sätze (R) | 20/21/22 |
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| Gefahrensymbole | Xn |
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| Sicherheitshinweise (S) | 36 |
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| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
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| Lagerklasse | 11 - Combustible Solids |
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