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3-Methylacetophenon
1-(m-tolyl)ethan-1-one · M-METHYLACETOPHENONE · 3-METHYLACETOPHENONE · 1-m-tolylethanone · M-ACETYLTOLUENE · 3-ACETYLTOLUENE · Celecoxib Impurity 50 · METHYL M-TOLYL KETONE
Identifikatoren & physikalische Daten
| CAS No. | 585-74-0 |
|---|---|
| Summenformel | C9H10O |
| Durchschnittliche Molmasse | 134,17 g/mol |
| Monoisotopische Masse | 134,07316494 g/mol |
| SMILES | CC(=O)c1cccc(C)c1 |
| InChIKey | FSPSELPMWGWDRY-UHFFFAOYSA-N |
| PubChem CID | 11455 |
| ChEBI | CHEBI:178621 |
| EC No. | 209-561-8 |
| DTXSID | DTXSID5074717 |
| Lokaler Name | 3-Methylacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 129 |
| Stoffklassen | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Dampfdruck | 0.22 [mmHg] |
| Physical Description | Clear light yellow liquid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | -9 °C (lit.) |
| Siedepunkt | 218-220 °C (lit.) |
| Dichte | 0.986 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.529(lit.) |
| Flammpunkt | 185 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Difficult to mix. |
| Aggregatzustand | Liquid |
| Wichte | 0.986 |
| Farbe | Clear colorless to slightly yellow |
| BRN | 956637 |
| Henry-Konstante | 1.5×100 mol/(m3Pa) at 25℃, Ji et al. (2008) |
| InChI | 1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3 |
| InChIKey | FSPSELPMWGWDRY-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cccc(C)c1 |
| LogP (Verteilungskoeffizient) | 2.150 |
| CAS Datenbank | 585-74-0(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(3-methylphenyl)-(585-74-0) |
| EPA chemische Informationen | Ethanone, 1-(3-methylphenyl)- (585-74-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.WarningH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanone, 1-(3-methylphenyl)- |
| Gefahrenübersicht | May cause irritationHarmful by ingestion[Sigma-Aldrich MSDS] See Acetophenone. |
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29143990 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
3'-Methylacetophenone is used in Pharmaceutical Intermediates and in Organic Intermediates.