HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Isoprothiolane
IPT · Propanedioicacid,1,3-dithiolan-2-ylidene-,bis(1-methylethyl)ester · Di-isopropyl 1,3-dithiolane-2-ylidenemalonate · fuji1 · nkk100 · Fuji 1 · ISORAN · VIFUSI
Identifikatoren & physikalische Daten
| CAS No. | 50512-35-1 |
|---|---|
| Summenformel | C12H18O4S2 |
| Durchschnittliche Molmasse | 290,4 g/mol |
| Monoisotopische Masse | 290,0646514 g/mol |
| SMILES | CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1 |
| InChIKey | UFHLMYOGRXOCSL-UHFFFAOYSA-N |
| PubChem CID | 39681 |
| ChEMBL | CHEMBL35280 |
| ChEBI | CHEBI:6047 |
| EC No. | 610-537-8 |
| DTXSID | DTXSID8058110 |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 103 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 329 |
| LogP (Verteilungskoeffizient) | 2.88 |
| Löslichkeit | 0.054 mg/mL at 25 °CChloroform (Slightly), Ethyl Acetate (Slightly)54 mg l-1 (25 °C) |
| Schmelzpunkt | 50 - 54.5 °C54°C |
| Physical Description | Solid |
| Kovats Retention Index | 21982167217521772154.321942164.23254 |
| Siedepunkt | 402.48°C (rough estimate) |
| Dichte | 1.3402 (rough estimate) |
| Dampfdruck | 1.9 Pa (25 °C) |
| Brechungsindex | 1.4950 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,2-8°C |
| Aggregatzustand | Solid |
| Farbe | Light yellow to yellow |
| BRN | 2128528 |
| Henry-Konstante | 9.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Hauptanwendungen | agricultureenvironmental |
| InChI | 1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 |
| InChIKey | UFHLMYOGRXOCSL-UHFFFAOYSA-N |
| SMILES | CC(C)OC(=O)\C(C(=O)OC(C)C)=C1/SCCS1 |
| CAS Datenbank | 50512-35-1(CAS DataBase Reference) |
| NIST chemische Informationen | Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester(50512-35-1) |
| EPA chemische Informationen | Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester (50512-35-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H411 (33.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 83 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | 2002/2076 |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Aquatic Chronic 2 (33.7%)Acute toxicity (Oral) - Category 4Acute toxicity (Inhalation: Dusts and mists) - Category 4Serious eye damage/eye irritation - Category 2BHazardous to the aquatic environment (Acute) - Category 2Hazardous to the aquatic environment (Long-term) - Category 2 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3077 9 / PGIII |
| Zollcode | 29341000 |
| R-Sätze (R) | 22-51/53 |
| Toxizität | LD50 oral in rabbit: 2320mg/kg |
| Gefahrensymbole | Xn,N |
| Sicherheitshinweise (S) | 61 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Isoprothiolane is a dithiolane pesticide. Isoprothiolane is commonly used in agriculture as a fungicide to control planthoppers and blast disease in rice plants.