HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Perchlorbutadien
HEXACHLOROBUTADIENE · HCBD · hexachlorobuta-1,3-diene · c46 · Dolen-pur · Hexachlor-1,3-butadien · Butadiene, hexachloro- · C 46
Identifikatoren & physikalische Daten
| CAS No. | 87-68-3 |
|---|---|
| Summenformel | C4Cl6 |
| Durchschnittliche Molmasse | 260,8 g/mol |
| Monoisotopische Masse | 257,813116 g/mol |
| SMILES | ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl |
| InChIKey | RWNKSTSCBHKHTB-UHFFFAOYSA-N |
| PubChem CID | 6901 |
| ChEMBL | CHEMBL389950 |
| ChEBI | CHEBI:5691 |
| EC No. | 201-765-5 |
| DTXSID | DTXSID7020683 |
| Lokaler Name | Perchlorbutadien |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 160 |
| Schmelzpunkt | -19 °C |
| Siedepunkt | 210-220 °C(lit.) |
| Dichte | 1.68 |
| Dampfdruck | 0.2 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.555(lit.) |
| Flammpunkt | 210-220°C |
| Lagerbedingungen | +4°C |
| Löslichkeit | Soluble in ethanol and ether (U.S. EPA, 1985)(mg/L):4.78 at 25 °C (shake flask-LSC, Banerjee et al., 1980) 4 at 20–25 °C (Geyer et al., 1980) |
| Aggregatzustand | liquid, clear |
| Geruch | faint turpentine odor |
| Merck | 14,4678 |
| BRN | 1766570 |
| Henry-Konstante | 3.55, 5.87, 6.90, 10.5, and 15.3 at 2.0, 6.0, 10.0, 18.0, and 25.0 °C, respectively (EPICS-SPME, Dewulf et al., 1999) |
| Dielektrizitätskonstante | 2.6(Ambient) |
| Stabilität | Stable. Incompatible with rubber, oxidizing agents. |
| InChI | 1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10 |
| InChIKey | RWNKSTSCBHKHTB-UHFFFAOYSA-N |
| SMILES | Cl\C(Cl)=C(Cl)/C(Cl)=C(\Cl)Cl |
| Oberflächenspannung | 36mN/m at 20°C |
| CAS Datenbank | 87-68-3(CAS DataBase Reference) |
| EPA chemische Informationen | Hexachlorobutadiene (87-68-3) |
Sicherheit & Vorschriften
| Berufliche Expositionsstufe (OEB) | C |
|---|---|
| Arbeitsplatzgrenzwert (OEL) | TWA: 0.02 ppm (0.24 mg/m3) [skin] |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2279 |
| Zollcode | 29032990 |
| RTECS-Nr. | EJ0700000 |
| R-Sätze (R) | 24/25-34-40-50/53-39/23/24/25-23/24/25-11 |
| Toxizität | LD50 in male, female mice, rats (mg/kg): 105, 76, 216, 175 i.p.80, 65, 250, 270 orally (Gradiski) |
| Gefahrensymbole | T,N,F |
| Sicherheitshinweise (S) | 26-36/37/39-45-61-60-36/37-16-7 |
| Gefahrenklasse | 6.1Acute Tox. 2 DermalAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Carc. 2Eye Irrit. 2Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Gefahrstoffdaten | 87-68-3(Hazardous Substances Data) |
Anwendungen & Verwendung
Beschreibung
Hexachlorobutadiene was first synthesized in 1877 by chlorination of hexyl iodide. It is an industrial by-product of tetrachloroethylene, trichloroethylene, and perchloroethylene production.
Verwenden
Hexachloro-1,3-butadiene is used as an urinary biomarker as a tool for early screening of potential kidney toxicity. Hexachloro-1,3-butadiene (HCBD) causes kidney injury.