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2-Brom-4'-methylacetophenon
2-bromo-1-(p-tolyl)ethan-1-one · NSC-63192 · omega-Bro · ETHYL-P-TOLYLKETON · P-TOLYL ETHYL KETONE · Zolpidem Impurity 54 · LABOTEST-BB LT00053050 · p-Methylphenacyl bromide
Identifikatoren & physikalische Daten
| CAS No. | 619-41-0 |
|---|---|
| Summenformel | C9H9BrO |
| Durchschnittliche Molmasse | 213,07 g/mol |
| Monoisotopische Masse | 211,98367701 g/mol |
| SMILES | Cc1ccc(C(=O)CBr)cc1 |
| InChIKey | KRVGXFREOJHJAX-UHFFFAOYSA-N |
| PubChem CID | 69272 |
| ChEMBL | CHEMBL142824 |
| EC No. | 210-595-0 |
| DTXSID | DTXSID40210929 |
| Lokaler Name | 2-Brom-4'-methylacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 136 |
| Schmelzpunkt | 45-49 °C(lit.) |
| Siedepunkt | 238-239 °C(lit.) |
| Dichte | 0.993 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.528(lit.) |
| Flammpunkt | 229 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate |
| Aggregatzustand | Crystalline Powder or Needles |
| Farbe | White to light yellow |
| BRN | 607041 |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong bases. |
| InChI | InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3 |
| InChIKey | KRVGXFREOJHJAX-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(C)C=C1)CBr |
| CAS Datenbank | 619-41-0(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 2-bromo-1-(4-methylphenyl)-(619-41-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 |
| Zollcode | 29147000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-27-37/39 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Bromo-4′-methylacetophenone was used in the general fluorous thiol quenching method. It was also used in the preparation of hydroxyquinolinone and N-derivatized carboxamides.