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Tetrachlorocatechol
TETRACHLOROCATECHOL · LABOTEST-BB LT00080371 · tetrachlorpyrokatechin · tetrachloro-pyrocatecho · TETRACHLOROPYROCATECHOL · Tetrachloro-o-hydroquinone · 3,4,5,6-tetrachlorocatechol · tetrachloro-1,2-benzenediol
Identifikatoren & physikalische Daten
| CAS No. | 1198-55-6 |
|---|---|
| Summenformel | C6H2Cl4O2 |
| Durchschnittliche Molmasse | 247,9 g/mol |
| Monoisotopische Masse | 245,88089002 g/mol |
| SMILES | Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl |
| InChIKey | RRBMVWQICIXSEO-UHFFFAOYSA-N |
| PubChem CID | 14537 |
| ChEBI | CHEBI:26889 |
| EC No. | 621-298-4 |
| DTXSID | DTXSID4022151 |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 150 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 4.12 |
| Collision Cross Section | 135.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4022151] |
| Schmelzpunkt | 193-195 °C (lit.) |
| Siedepunkt | 352.31°C (rough estimate) |
| Dichte | 1.8232 (rough estimate) |
| Brechungsindex | 1.4813 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Dichloromethane |
| pKa (Säurekonstante) | 5.68±0.33(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White |
| Henry-Konstante | 2.9×101 mol/(m3Pa) at 25℃, Lei et al. (1999) |
| InChI | InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H |
| InChIKey | RRBMVWQICIXSEO-UHFFFAOYSA-N |
| SMILES | C1(O)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1O |
| CAS Datenbank | 1198-55-6(CAS DataBase Reference) |
| EPA chemische Informationen | Tetrachlorocatechol (1198-55-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, 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 | Acute Tox. 4 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 2908.19.6000 |
| RTECS-Nr. | UX2449000 |
| R-Sätze (R) | 20/22-41-22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37/39-39 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Tetrachlorocatechol is an intermediate in the synthesis of Heptachlorodibenzo-p-dioxin which is a toxic polychlorinated dibenzo-p-dioxin detected in domestic meat and poultry.