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Naphthalin-1,8-dicarboximid
NAPHTHALIMIDE · 1H-Benzo[de]isoquinoline-1,3(2H)-dione · naphthalene-1,8-dicarboximide · benzo[de]isoquinoline-1,3-dione · Naphthalin-1,8-dicarbonsureimid · 1,8-N · 1,8-phthalimide · 1,8-NAPHTHALIMIDE
Identifikatoren & physikalische Daten
| CAS No. | 81-83-4 |
|---|---|
| Summenformel | C12H7NO2 |
| Durchschnittliche Molmasse | 197,19 g/mol |
| Monoisotopische Masse | 197,04767846 g/mol |
| SMILES | O=C1NC(=O)c2cccc3cccc1c23 |
| InChIKey | XJHABGPPCLHLLV-UHFFFAOYSA-N |
| PubChem CID | 66491 |
| ChEMBL | CHEMBL339586 |
| EC No. | 201-379-7 |
| DTXSID | DTXSID0044731 |
| Lokaler Name | Naphthalin-1,8-dicarboximid |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 285 |
| SpringerMaterials Properties | Crystal structure |
| Physical Description | CBI |
| Collision Cross Section | 140.8 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID0044731] |
| Schmelzpunkt | 299-300 °C(lit.) |
| Siedepunkt | 334.29°C (rough estimate) |
| Dichte | 1.2292 (rough estimate) |
| Dampfdruck | 0Pa at 20℃ |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 9.48±0.20(Predicted) |
| Farbe | White to Yellow to Orange |
| Löslichkeit | Insoluble in water. |
| BRN | 153150 |
| InChI | 1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15) |
| InChIKey | XJHABGPPCLHLLV-UHFFFAOYSA-N |
| SMILES | O=C1NC(=O)c2cccc3cccc1c23 |
| LogP (Verteilungskoeffizient) | 1.4 at 24℃ |
| CAS Datenbank | 81-83-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Benz[de]isoquinoline-1,3(2H)-dione(81-83-4) |
| EPA chemische Informationen | 1H-Benz[de]isoquinoline-1,3(2H)-dione (81-83-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 71.9% (105 of 146) of all reports.WarningH302 (27.4%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 146 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | 1H-Benz[de]isoquinoline-1,3(2H)-dione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Benz[de]isoquinoline-1,3(2H)-dione are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 18-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8318 |
| Hazard Classes and Categories | Acute Tox. 4 (27.4%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29251995 |
| R-Sätze (R) | 22-36 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 37/39-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
It is a useful material for utilization in phosphorescence dye doped organic light emitting diodes (oleds), hole blocking and electron-conducting material.