HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 519981Erstellt: 27. Oktober 2026
4-(Methylsulfonyl)benzonitrile
BUTTPARK 121\04-70 · p-Cyanophenyl methyl sulfone · Methyl p-cyanophenyl sulfone · 4-Cyanophenyl methyl sulphone · p-Methanesulfonylbenzonitrile · 4-METHYLSULPHONYL BENZONITRILE · 4-METHANESULFONYL-BENZONITRILE · 4-(Methylsulfonyl)benzonitrile
https://huagongshe.com/de/chemical/519981
Identifikatoren & physikalische Daten
| CAS No. | 22821-76-7 |
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| Summenformel | C8H7NO2S |
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| Durchschnittliche Molmasse | 181,21 g/mol |
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| Monoisotopische Masse | 181,01974946 g/mol |
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| SMILES | CS(=O)(=O)c1ccc(C#N)cc1 |
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| InChIKey | FARXIDYHJAANGP-UHFFFAOYSA-N |
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| PubChem CID | 519981 |
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| ChEBI | CHEBI:194962 |
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| EC No. | 674-181-5 |
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| DTXSID | DTXSID80334214 |
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Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
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| Polarare Oberfläche (TPSA) | 66,3 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 285 |
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| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
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| Schmelzpunkt | 137-142 °C |
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| Siedepunkt | 385.8±34.0 °C(Predicted) |
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| Dichte | 1.3055 (rough estimate) |
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| Brechungsindex | 1.5650 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | Crystalline Powder |
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| Farbe | White to orange to brown |
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| InChI | 1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3 |
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| InChIKey | FARXIDYHJAANGP-UHFFFAOYSA-N |
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| SMILES | CS(=O)(=O)c1ccc(cc1)C#N |
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| CAS Datenbank | 22821-76-7(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 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 (75%) |
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| Wassergefährdungsklasse (WGK) | WGK 3 |
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| Zollcode | 29214200 |
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| R-Sätze (R) | 20/21/22-22 |
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| Gefahrensymbole | Xn,Xi |
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| hazard_note | Irritant |
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| Sicherheitshinweise (S) | 24/25 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Acute Tox. 4 Oral |
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