HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 24370Erstellt: 27. Oktober 2026
Phenyl(1H-pyrrol-2-YL)methanone
2-Benzoylpyrroline · Nsc75585 · AT-15388 · 2-BENZOYLPYRROLE · 2-Benzoyl-1H-pyrrole · Ketorolac Impurity 62 · Pyrrol-2-yl Phenyl Ketone · 2-BENZOYLPYRROLE/7697-46-3
https://huagongshe.com/de/chemical/24370
Identifikatoren & physikalische Daten
| CAS No. | 7697-46-3 |
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| Summenformel | C11H9NO |
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| Durchschnittliche Molmasse | 171,19 g/mol |
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| Monoisotopische Masse | 171,06841391 g/mol |
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| SMILES | O=C(c1ccccc1)c1ccc[nH]1 |
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| InChIKey | NFGGQMYSOLVBLF-UHFFFAOYSA-N |
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| PubChem CID | 24370 |
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| ChEMBL | CHEMBL2136039 |
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| EC No. | 664-147-8 |
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| DTXSID | DTXSID80227753 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
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| Polarare Oberfläche (TPSA) | 32,9 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 1 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 185 |
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| Schmelzpunkt | 75-77°C |
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| Siedepunkt | 305°C(lit.) |
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| Dichte | 1.1242 (rough estimate) |
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| Brechungsindex | 1.4900 (estimate) |
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| Lagerbedingungen | Refrigerator |
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| Löslichkeit | Chloroform (Slightly), Methanol (Very Slightly) |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | 15.25±0.50(Predicted) |
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| Farbe | Dark Brown to Very Dark Brown |
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| InChI | InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H |
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| InChIKey | NFGGQMYSOLVBLF-UHFFFAOYSA-N |
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| SMILES | C(C1=CC=CC=C1)(C1=CC=CN1)=O |
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| NIST chemische Informationen | Ketone, phenyl pyrrol-2-yl(7697-46-3) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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. 4 (97.4%) |
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| Zollcode | 2933.99.8290 |
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| RTECS-Nr. | OB6407000 |
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