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Benz[cd]indol-2(1H)-on
BENZO[CD]INDOL-2(1H)-ONE · 1,8-NAPHTHOLACTAM · 1,8-Naphthaolactam · NAPHTHOSTYRIL · Benzo[cd]indoL · 1,8-Naphthostyril · NSC 25094 · -2(1H)-one
![Molekülstruktur von Benz[cd]indol-2(1H)-on](/img/chemical/67222.png)
Identifikatoren & physikalische Daten
| CAS No. | 130-00-7 |
|---|---|
| Summenformel | C11H7NO |
| Durchschnittliche Molmasse | 169,18 g/mol |
| Monoisotopische Masse | 169,05276384 g/mol |
| SMILES | O=C1Nc2cccc3cccc1c23 |
| InChIKey | GPYLCFQEKPUWLD-UHFFFAOYSA-N |
| PubChem CID | 67222 |
| ChEMBL | CHEMBL217045 |
| EC No. | 204-973-4 |
| DTXSID | DTXSID5059610 |
| Lokaler Name | Benz[cd]indol-2(1H)-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 238 |
| Schmelzpunkt | 173-178 °C(lit.) |
| Siedepunkt | 298.46°C (rough estimate) |
| Dichte | 1.1616 (rough estimate) |
| Dampfdruck | 0.61-7.2Pa at 100-130℃ |
| Brechungsindex | 1.4900 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: soluble25mg/mL, clear to slightly hazy, yellow to brown |
| pKa (Säurekonstante) | 13.27±0.20(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Light orange to Yellow to Green |
| InChI | InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13) |
| InChIKey | GPYLCFQEKPUWLD-UHFFFAOYSA-N |
| SMILES | N1C2=C3C(C=CC=C3C1=O)=CC=C2 |
| LogP (Verteilungskoeffizient) | 2.5 at 24℃ and pH6.6 |
| CAS Datenbank | 130-00-7(CAS DataBase Reference) |
| EPA chemische Informationen | Benz[cd]indol-2(1H)-one (130-00-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (91.7%): 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 48 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 07-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12577 |
| Hazard Classes and Categories | Acute Tox. 4 (91.7%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29337900 |
| RTECS-Nr. | DE3202000 |
| R-Sätze (R) | 22 |
| Toxizität | mammal (species unspecified),LD50,oral,2700mg/kg (2700mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 82, 1986. |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
• ;Reactant in photo-Fries rearrangement1• ;Reactant in preparation of potential antitumor agents2• ;Reactant in synthesis of inhibitors of thymidylate synthase3