Identifikatoren & physikalische Daten
| CAS No. | 1122-62-9 |
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| Summenformel | C7H7NO |
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| Durchschnittliche Molmasse | 121,14 g/mol |
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| Monoisotopische Masse | 121,05276385 g/mol |
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| SMILES | CC(=O)c1ccccn1 |
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| InChIKey | AJKVQEKCUACUMD-UHFFFAOYSA-N |
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| PubChem CID | 14286 |
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| ChEMBL | CHEMBL11945 |
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| ChEBI | CHEBI:193619 |
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| EC No. | 214-355-6 |
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| DTXSID | DTXSID7024409 |
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Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
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| Polarare Oberfläche (TPSA) | 30 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 9 |
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| Formalladung | 0 |
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| Komplexität | 111 |
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| LogP (Verteilungskoeffizient) | 0.85 |
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| Dichte | 1.077-1.0841.1344 (rough estimate) |
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| Löslichkeit | Soluble in ether and acidsSoluble (in ethanol) |
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| Siedepunkt | 189.00 to 193.00 °C. @ 760.00 mm Hg189-193 °C225.84°C (rough estimate) |
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| Dampfdruck | 0.37 [mmHg] |
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| Brechungsindex | 1.518-1.5241.5323 (estimate) |
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| Physical Description | Colorless liquid with an unpleasant odor[Alfa Aesar MSDS]Colourless to yellow liquidTobacco-like, popcorn, heavy-oily-fatty aroma |
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| Kovats Retention Index | 10011026999998101410181008.910059919931010101110571050103010341032104510311034.8104610361602160815901586160315971618158715521599160016151591.3 |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 73.1% (320 of 438) of all reports.WarningH315 (26.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (26.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (23.7%): 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 438 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 320 of 438 reports by companies.There are 9 notifications provided by 118 of 438 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. |
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| Regulatorische Informationen | Chemical: Ethanone, 1-(2-pyridinyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Methyl 2-pyridyl ketone: Does not have an individual approval but may be used under an appropriate group standard |
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| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
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| Hazard Classes and Categories | Skin Irrit. 2 (26.9%)Eye Irrit. 2A (26.3%)STOT SE 3 (23.7%) |
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