HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
tert-butyl N-(cyanomethyl)carbamate
Carbamic acid, (cyanomethyl)-, 1,1-dimethylethyl ester · AKOS 91568 · BOC-GLY-NITRILE · N-Boc-aminoacetonitrile · BOC-2-AMINOACETONITRILE · N-BOC-2-Aminoacetonitrile · 2-(Boc-aMino)acetonitrile · N-(ert-Butoxycarbonyl)-2-Aminoacetonitrile
Identifikatoren & physikalische Daten
| CAS No. | 85363-04-8 |
|---|---|
| Summenformel | C7H12N2O2 |
| Durchschnittliche Molmasse | 156,18 g/mol |
| Monoisotopische Masse | 156,08987762 g/mol |
| SMILES | CC(C)(C)OC(=O)NCC#N |
| InChIKey | SMZKPZXYDDZDJG-UHFFFAOYSA-N |
| PubChem CID | 545844 |
| EC No. | 628-799-7 |
| DTXSID | DTXSID50337999 |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 184 |
| Schmelzpunkt | 53-57 °C(lit.) |
| Siedepunkt | 186 °C(lit.) |
| Dichte | 1.1832 (rough estimate) |
| Brechungsindex | 1.4880 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 9.96±0.46(Predicted) |
| Aggregatzustand | solid |
| Farbe | Brown |
| InChI | InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10) |
| InChIKey | SMZKPZXYDDZDJG-UHFFFAOYSA-N |
| SMILES | C(OC(C)(C)C)(=O)NCC#N |
| CAS Datenbank | 85363-04-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2926907090 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
N-(tert-Butoxycarbonyl)-2-aminoacetonitrile may be used for the preparation of N-(tert-butoxycarbonyl)-2-aminoacetamidoxime, by reaction with hydroxylamine hydrochloride.