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tert-Butylcyanacetat
tert-butyl 2-cyanoacetate · CYANOACETIC ACID TERT-BUTYL ESTER · T-BUTYL CYANOACETATE · Tert-butyl cyanoacet · ert-Butylcyanoacetate · TERT-BUTYL CYANOACETATE · Cyanoaceticacidbutylester · tert-ButylCyanoacetate>tert-butyl 2-cyanoethanoate
Identifikatoren & physikalische Daten
| CAS No. | 1116-98-9 |
|---|---|
| Summenformel | C7H11NO2 |
| Durchschnittliche Molmasse | 141,17 g/mol |
| Monoisotopische Masse | 141,07897859 g/mol |
| SMILES | CC(C)(C)OC(=O)CC#N |
| InChIKey | BFNYNEMRWHFIMR-UHFFFAOYSA-N |
| PubChem CID | 70693 |
| EC No. | 214-243-7 |
| DTXSID | DTXSID8061501 |
| Lokaler Name | tert-Butylcyanacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 170 |
| Siedepunkt | 40-42 °C/0.1 mmHg (lit.) |
| Dichte | 0.988 g/mL at 20 °C (lit.) |
| Brechungsindex | n20/D 1.420 |
| Flammpunkt | 91°C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Difficult to mix. |
| pKa (Säurekonstante) | 3.21±0.10(Predicted) |
| Aggregatzustand | Oil |
| Farbe | Clear Colorless |
| BRN | 1755933 |
| InChI | InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3 |
| InChIKey | BFNYNEMRWHFIMR-UHFFFAOYSA-N |
| SMILES | C(OC(C)(C)C)(=O)CC#N |
| CAS Datenbank | 1116-98-9(CAS DataBase Reference) |
| EPA chemische Informationen | Acetic acid, cyano-, 1,1-dimethylethyl ester (1116-98-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): 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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, cyano-, 1,1-dimethylethyl ester |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29269090 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
tert-Butyl cyanoacetate is used in the synthesis of vinylogous urea and tert-butyl phenylcyanoacrylates. It is also used as a new additive for the sugar nucleoside base coupling step en route to DAPD with improved β-selectivity.