HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,1,3-Trichloraceton
1,1,3-trichloro-2-propanon · 1,1,3-TCA · 1,1,3-TrichL · 1,1,3-TRICHLOROACETONE · 1,1,3-TRICHLOROPROPANONE · 1,1,3-TRICHLORO-2-PROPANONE · 2-Propanone, 1,1,3-trichloro- · 1,1,3-Trichloroacetone, ≥ 80.0%
Identifikatoren & physikalische Daten
| CAS No. | 921-03-9 |
|---|---|
| Summenformel | C3H3Cl3O |
| Durchschnittliche Molmasse | 161,41 g/mol |
| Monoisotopische Masse | 159,92494776 g/mol |
| SMILES | O=C(CCl)C(Cl)Cl |
| InChIKey | ZWILTCXCTVMANU-UHFFFAOYSA-N |
| PubChem CID | 13530 |
| ChEMBL | CHEMBL3183118 |
| EC No. | 213-063-6 |
| DTXSID | DTXSID4021680 |
| Lokaler Name | 1,1,3-Trichloraceton |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 70,6 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 9-11 °C(lit.) |
| Siedepunkt | 88-90 °C76 mm Hg(lit.) |
| Dichte | 1.512 g/mL at 20 °C(lit.) |
| Dampfdruck | 30-350Pa at 20-50℃ |
| Brechungsindex | n20/D 1.491 |
| Flammpunkt | 80 |
| Lagerbedingungen | Refrigerator, under inert atmosphere |
| Löslichkeit | Chloroform, Methanol |
| Aggregatzustand | Oil |
| Farbe | Clear Colourless |
| BRN | 1746647 |
| InChIKey | ZWILTCXCTVMANU-UHFFFAOYSA-N |
| LogP (Verteilungskoeffizient) | 0.45 |
| CAS Datenbank | 921-03-9(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Propanone, 1,1,3-trichloro-(921-03-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P264, P270, P271, P273, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Propanone, 1,1,3-trichloro-Status: Active Update: 02-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/16011,1,3-Trichloroacetone: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3390 6.1/PG 1 |
| Zollcode | 29147000 |
| RTECS-Nr. | UC3840000 |
| R-Sätze (R) | 25-26-34-50/53-68-21 |
| Toxizität | mmo-sat 50 mL/plate ENMUDM 7,163,85 |
| Gefahrensymbole | T+,N |
| Sicherheitshinweise (S) | 26-36/37/39-45-60-61-28 |
| Gefahrenklasse | 6.1(b) |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Beschreibung
1,1,3-Trichloroacetone is direct-acting mutagens in the Ames/Salmonella assay. It is precursor for the generation of 1,3-dihalo oxyallyl intermediates, which undergo [4 + 3] cycloadditions with a host of 1,3-diene systems.
Verwenden
1,1,3-Trichloroacetone was used in base-induced solvolyses of [3.2.1]Bicyclic α,α′-dichloro ketones.