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1-(3-Methyl-2-thienyl)ethan-1-on
1-(3-Methylthiophen-2-yl)ethan-1-one · 2-ACETYL-3-METHYLTHIOPHENE · 3-METHYL-2-ACETYLTHIOPHENE · Thiophene, 2-acetyl-3-methyl · 2-ACETYL-3-METHYLTHIOPHENE,98% · 1-(3-Methyl-2-thienyl)ethanone · 1-(3-methyl-2-thienyl)ethan-1-one · Ethanone, 1-(3-methyl-2-thienyl)-
Identifikatoren & physikalische Daten
| CAS No. | 13679-72-6 |
|---|---|
| Summenformel | C7H8OS |
| Durchschnittliche Molmasse | 140,2 g/mol |
| Monoisotopische Masse | 140,02958588 g/mol |
| SMILES | CC(=O)c1sccc1C |
| InChIKey | YBJDKNXEWQSGEL-UHFFFAOYSA-N |
| PubChem CID | 83653 |
| ChEBI | CHEBI:173592 |
| EC No. | 237-179-1 |
| DTXSID | DTXSID90159930 |
| Lokaler Name | 1-(3-Methyl-2-thienyl)ethan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 122 |
| SpringerMaterials Properties | Chemical shift |
| Siedepunkt | 216.00 °C. @ 760.00 mm Hg98-99 °C14 mm Hg(lit.) |
| Dichte | 1.124 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.562(lit.) |
| Flammpunkt | 199 °F |
| Lagerbedingungen | 2-8°C |
| Wichte | 1.126 |
| Geruch | phenolic wintergreen almond floral cananga |
| Geruchsart | phenolic |
| BRN | 112023 |
| InChI | 1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3 |
| InChIKey | YBJDKNXEWQSGEL-UHFFFAOYSA-N |
| SMILES | CC(=O)c1sccc1C |
| LogP (Verteilungskoeffizient) | 0.683 (est) |
| CAS Datenbank | 13679-72-6(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Acetyl-3-methylthiophene(13679-72-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 94.7% (89 of 94) of all reports.Not ClassifiedAggregated GHS information provided per 94 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(3-methyl-2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Peroxide Forming Chemical | 2-Acetyl-3-methylthiopheneD: Other compounds that may form peroxidesNFPAA vacuum distillation of 2-acetyl-3-methylthiophene detonated on a lab bench. See Bretherick's. |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| R-Sätze (R) | 20/21/22-22 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 36/37-36 |
| Gefahrenklasse | IRRITANT, IRRITANT-HARMFUL |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
2-Acetyl-3-methylthiophene has been used in:automated parallel synthesis of combinatorial arrays of individual chalcone derivativessynthesis of 2-hydroxy-4-(3-methylthiophen-2-yl)-4-oxobut-2-enoic acid