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Methyl-4-pyridylketon
1-pyridin-4-yl-ethanone · NSC 111 · 4-Acetylpyridi · 4-acetyl-pyridin · 4-ACETYLPYRIDINE · 4-Acttylpyridine · 4-acetyl pyrdine · AKOS BBS-00003233
Identifikatoren & physikalische Daten
| CAS No. | 1122-54-9 |
|---|---|
| Summenformel | C7H7NO |
| Durchschnittliche Molmasse | 121,14 g/mol |
| Monoisotopische Masse | 121,05276385 g/mol |
| SMILES | CC(=O)c1ccncc1 |
| InChIKey | WMQUKDQWMMOHSA-UHFFFAOYSA-N |
| PubChem CID | 14282 |
| ChEMBL | CHEMBL445953 |
| EC No. | 214-350-9 |
| DTXSID | DTXSID0022147 |
| Lokaler Name | Methyl-4-pyridylketon |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 30 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 105 |
| Dichte | 1.111 at 74.1 °F (NTP, 1992) - Denser than waterwill sink1.095 g/mL at 25 °C(lit.) |
| Löslichkeit | greater than or equal to 100 mg/mL at 66 °F (NTP, 1992)Chloroform, Ethyl Acetateinsoluble |
| Flammpunkt | greater than 200 °F (NTP, 1992)>230 °F |
| Siedepunkt | 414 °F at 760 mmHg (NTP, 1992)212 °C(lit.) |
| Dampfdruck | 4.9 mmHg at 77 °F6.1 mmHg at 94.1 °F (NTP, 1992) |
| Physical Description | 4-acetylpyridine is a dark amber liquid. (NTP, 1992) |
| Kovats Retention Index | 111218001801 |
| Schmelzpunkt | 13-16 °C(lit.) |
| Brechungsindex | n20/D 1.529(lit.) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | pK1: 3.505(+1) (25°C) |
| Aggregatzustand | Liquid |
| Wichte | 1.110 (20/4℃) |
| Farbe | brown-yellowish |
| BRN | 107629 |
| Henry-Konstante | 1.6×102 mol/(m3Pa) at 25℃, Abraham et al. (1994) |
| InChI | 1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3 |
| InChIKey | WMQUKDQWMMOHSA-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccncc1 |
| LogP (Verteilungskoeffizient) | 0.480 |
| CAS Datenbank | 1122-54-9(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(4-pyridinyl)-(1122-54-9) |
| EPA chemische Informationen | 4-Acetylpyridine (1122-54-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 63.6% (89 of 140) of all reports.WarningH315 (36.4%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (34.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (32.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 140 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 89 of 140 reports by companies.There are 10 notifications provided by 51 of 140 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Methyl 4-pyridyl ketone: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | This chemical is probably combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract.ACUTE/CHRONIC HAZARDS: This compound may be harmful by ingestion, inhalation or skin absorption. It is irritating to the skin, eyes, mucous membranes and upper respiratory tract. When heated to decomposition it emits toxic fumes of carbon monoxide, carbon dioxide and nitrogen oxides. (NTP, 1992) |
| Reaktive Gruppe | Amines, Phosphines, and Pyridines |
Anwendungen & Verwendung
Verwenden
4-Acetylpyridine is a acetylated pyridine used in the preparation of nitrogen containing bicyclic heterocycles and other organic compounds. 4-Acetylpyridine is also present in mainstream cigarette smo ke.