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Diethyl-(2-cyanoethyl)phosphonat
Ai3-16155 · NSC 43781 · NSC 74863 · Brn 1775584 · Einecs 233-327-4 · Diethyl 2-cyanoethanephosphona · Diethyl 2-cyanoethanephosphonate · 3-(Diethylphosphono)propionitrile
Identifikatoren & physikalische Daten
| CAS No. | 10123-62-3 |
|---|---|
| Summenformel | C7H14NO3P |
| Durchschnittliche Molmasse | 191,16 g/mol |
| Monoisotopische Masse | 191,07113031 g/mol |
| SMILES | CCOP(=O)(CCC#N)OCC |
| InChIKey | LDOZIDLMPNCNDI-UHFFFAOYSA-N |
| PubChem CID | 82369 |
| EC No. | 233-327-4 |
| DTXSID | DTXSID80143803 |
| Lokaler Name | Diethyl-(2-cyanoethyl)phosphonat |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 59,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 198 |
| Siedepunkt | 110 °C/0.1 mmHg (lit.) |
| Dichte | 1.08 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.4380(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store at room temperature |
| InChI | 1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3 |
| InChIKey | LDOZIDLMPNCNDI-UHFFFAOYSA-N |
| SMILES | CCOP(=O)(CCC#N)OCC |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | KI6650000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Diethyl (2-cyanoethyl)phosphonate, is a useful reactant used in various chemical synthesis such as in synthesis of lipophilic oxoamides with activity against phospholipase A2, Triose phosphate isomerase of muscle inhibitors, and also in base-catalyzed stereospecific anti-Markovnikov addition.