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5-Chlor-1H-indol-2,3-dion
CL039 · oroisatin · NSC 135811 · 5-choroisatin · 5-Chlorisatin · 5-CHLOROISATIN · 5-CHLORISATIDE · AURORA KA-5424
Identifikatoren & physikalische Daten
| CAS No. | 17630-76-1 |
|---|---|
| Summenformel | C8H4ClNO2 |
| Durchschnittliche Molmasse | 181,57 g/mol |
| Monoisotopische Masse | 180,99305605 g/mol |
| SMILES | O=C1Nc2ccc(Cl)cc2C1=O |
| InChIKey | XHDJYQWGFIBCEP-UHFFFAOYSA-N |
| PubChem CID | 87203 |
| ChEMBL | CHEMBL327012 |
| ChEBI | CHEBI:149904 |
| EC No. | 241-614-0 |
| DTXSID | DTXSID00170111 |
| Lokaler Name | 5-Chlor-1H-indol-2,3-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 241 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 254-258 °C (lit.) |
| Dichte | 1.3743 (rough estimate) |
| Brechungsindex | 1.5560 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 8.65±0.20(Predicted) |
| Aggregatzustand | Powder |
| Löslichkeit | insoluble |
| BRN | 383759 |
| InChI | InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12) |
| InChIKey | XHDJYQWGFIBCEP-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(Cl)C=C2)C(=O)C1=O |
| CAS Datenbank | 17630-76-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Chloroisatin is a reagent used in the synthesis of Schiff bases through the reaction with 2-methyl-4-nitroaniline or 4-amino-4,5-dihydro-1H-1,2,3-triazole-5-one.