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2,2':5',2''-Terthiophene
α-Terthiophene · terthienyl · TERTHIOPHENE · 3TH · TTh · S1130 · 2,2':5' · 2,2':5',2
Identifikatoren & physikalische Daten
| CAS No. | 1081-34-1 |
|---|---|
| Summenformel | C12H8S3 |
| Durchschnittliche Molmasse | 248,4 g/mol |
| Monoisotopische Masse | 247,97881326 g/mol |
| SMILES | c1csc(-c2ccc(-c3cccs3)s2)c1 |
| InChIKey | KXSFECAJUBPPFE-UHFFFAOYSA-N |
| PubChem CID | 65067 |
| ChEMBL | CHEMBL90017 |
| ChEBI | CHEBI:10335 |
| EC No. | 640-441-1 |
| DTXSID | DTXSID2041206 |
Chemische & physikalische Eigenschaften
| XLogP | 4,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 84,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 197 |
| SpringerMaterials Properties | Angular frequency |
| Collision Cross Section | 146.4 Ų [M]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID2041206] |
| Schmelzpunkt | 93-95 °C(lit.) |
| Siedepunkt | 160 °C (0.1 mmHg) |
| Dichte | 1.4602 (rough estimate) |
| Brechungsindex | 1.6200 (estimate) |
| Flammpunkt | 160°C/0.1mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Insoluble in water. |
| Aggregatzustand | Solid |
| Farbe | Light Yellow |
| Merck | 14,9174 |
| BRN | 178604 |
| InChI | InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H |
| InChIKey | KXSFECAJUBPPFE-UHFFFAOYSA-N |
| SMILES | C1(C2SC(C3SC=CC=3)=CC=2)SC=CC=1 |
| CAS Datenbank | 1081-34-1(CAS DataBase Reference) |
| EPA chemische Informationen | .alpha.-Terthiophene (1081-34-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.WarningH315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 4 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 (25%) |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| RTECS-Nr. | WZ9717750 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
α-Terthienyl was first recognized as a nematicidal constituent of marigolds, but in the presence of light, it is also highly toxic to larvae of several insect species, including mosquitoes. This electron donor thiophenederivative phototoxin is biosynthesized from polyacetylene precursors and appears to function as a photosensitizer catalyzing the formation of reactive oxygen species at the target site (25).