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Tetrachlor-o-benzochinon
O-CHLORANIL · 2-chloranil · 3,4,5,6-TETRACHLORO-1,2-BENZOQUINONE · 3,4,5,6-Tetrachlorocyclohexa-3,5-diene-1,2-dione · Isochloranil · o-Chloroanil · ortho-Chloranil · o-Chloranil,98%
Identifikatoren & physikalische Daten
| CAS No. | 2435-53-2 |
|---|---|
| Summenformel | C6Cl4O2 |
| Durchschnittliche Molmasse | 245,9 g/mol |
| Monoisotopische Masse | 243,86523996 g/mol |
| SMILES | O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl |
| InChIKey | VRGCYEIGVVTZCC-UHFFFAOYSA-N |
| PubChem CID | 73252 |
| ChEMBL | CHEMBL364729 |
| EC No. | 219-424-4 |
| DTXSID | DTXSID90883844 |
| Lokaler Name | Tetrachlor-o-benzochinon |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 305 |
| SpringerMaterials Properties | Schoenflies notation |
| Schmelzpunkt | 126-129 °C(lit.) |
| Siedepunkt | 164.7±40.0 °C(Predicted) |
| Dichte | 1.7462 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | almost transparency in Methanolinsoluble |
| Aggregatzustand | Fine Crystalline Powder |
| Farbe | Bordeaux |
| BRN | 1309782 |
| InChI | 1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9 |
| InChIKey | VRGCYEIGVVTZCC-UHFFFAOYSA-N |
| SMILES | ClC1=C(Cl)C(=O)C(=O)C(Cl)=C1Cl |
| CAS Datenbank | 2435-53-2(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Cyclohexadiene-1,2-dione, 3,4,5,6-tetrachloro-(2435-53-2) |
| EPA chemische Informationen | o-Chloranil (2435-53-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29147090 |
| R-Sätze (R) | 36/37/38-50/53-36/38-20 |
| Gefahrensymbole | Xi,N,Xn |
| Sicherheitshinweise (S) | 26-36-61-60-37-22 |
| Gefahrenklasse | 8Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
o-Chloranil is used as a reagent in the synthesis of fused triazolotriazines and triazolotriazepines which exhibit antibacterial activity. Also used as a reagent in the synthesis of nickel diimine catecholate charge-transfer complexes.