HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 68108Erstellt: 27. Oktober 2026
Isocoumarin
Isocoumarin · ISOCUMARINE · 2,1-benzopyrone · isochromen-1-one · 1H-isochromen-1-one · 3,4-Dehydro-1-isochromanone
https://huagongshe.com/de/chemical/68108
Identifikatoren & physikalische Daten
| CAS No. | 491-31-6 |
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| Summenformel | C9H6O2 |
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| Durchschnittliche Molmasse | 146,14 g/mol |
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| Monoisotopische Masse | 146,03677943 g/mol |
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| SMILES | O=c1occc2ccccc12 |
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| InChIKey | IQZZFVDIZRWADY-UHFFFAOYSA-N |
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| PubChem CID | 68108 |
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| ChEMBL | CHEMBL457811 |
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| ChEBI | CHEBI:38759 |
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| EC No. | 835-104-2 |
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| DTXSID | DTXSID8060080 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
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| Polarare Oberfläche (TPSA) | 26,3 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 196 |
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| Schmelzpunkt | 47°C |
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| Siedepunkt | 286°C (estimate) |
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| Dichte | 1.1674 (rough estimate) |
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| Brechungsindex | 1.5100 (estimate) |
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| LogP (Verteilungskoeffizient) | 1.994 (est) |
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| EPA chemische Informationen | 1H-2-Benzopyran-1-one (491-31-6) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Chemical: 1H-2-Benzopyran-1-one |
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| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| TSCA-Inventar-Status | TSCA listed |
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