HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 10199Erstellt: 26. Oktober 2026
Phthalimidine
Isoindolinone · oxisoindole · Isoindolin-1-one · 2H-Isoindol-1(3H)-one · 2,3-dihydroisoindol-1-one · Isoindolin-1-One(WX619030) · 2,3-Dihydro-1H-isoindol-1-one · 1,3-Dihydro-2H-isoindole-1-one
https://huagongshe.com/de/chemical/10199
Identifikatoren & physikalische Daten
| CAS No. | 480-91-1 |
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| Summenformel | C8H7NO |
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| Durchschnittliche Molmasse | 133,15 g/mol |
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| Monoisotopische Masse | 133,05276384 g/mol |
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| SMILES | O=C1NCc2ccccc21 |
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| InChIKey | PXZQEOJJUGGUIB-UHFFFAOYSA-N |
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| PubChem CID | 10199 |
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| ChEMBL | CHEMBL79350 |
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| ChEBI | CHEBI:74235 |
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| EC No. | 806-895-1 |
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| DTXSID | DTXSID30197391 |
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Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
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| Polarare Oberfläche (TPSA) | 29,1 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 1 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 10 |
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| Formalladung | 0 |
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| Komplexität | 155 |
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| SpringerMaterials Properties | Chemical shift |
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| Schmelzpunkt | 149.0 to 153.0 °C |
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| Siedepunkt | 337°C(lit.) |
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| Dichte | 1.1475 (rough estimate) |
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| Brechungsindex | 1.5282 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | powder to crystal |
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| pKa (Säurekonstante) | 14.86±0.20(Predicted) |
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| Farbe | White to Light yellow |
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| InChI | InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10) |
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| InChIKey | PXZQEOJJUGGUIB-UHFFFAOYSA-N |
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| SMILES | C1(=O)C2=C(C=CC=C2)CN1 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 7 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 (14.3%) |
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| Wassergefährdungsklasse (WGK) | WGK 3 |
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| Zollcode | 2925199590 |
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| R-Sätze (R) | 36 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26 |
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| Gefahrenklasse | IRRITANTEye Irrit. 2 |
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| Lagerklasse | 11 - Combustible Solids |
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