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Methylnitroacetat
Methyl 2-nitroacetate · Methyl nitrozcetate · METHYL NITROACETATE · methyl2-nitroacetate · Methyl a-nitroacetate · MethylNitroacetate>Methylnitroacetate,98% · METHYL ALFA NITROACETATE · nitro-aceticacimethylester
Identifikatoren & physikalische Daten
| CAS No. | 1026231-36-6 |
|---|---|
| Summenformel | C3H5NO4 |
| Durchschnittliche Molmasse | 119,08 g/mol |
| Monoisotopische Masse | 119,02185764 g/mol |
| SMILES | COC(=O)C[N+](=O)[O-] |
| InChIKey | ALBSWLMUHHZLLR-UHFFFAOYSA-N |
| PubChem CID | 17206 |
| EC No. | 219-622-0 |
| DTXSID | DTXSID10179539 |
| Lokaler Name | Methylnitroacetat |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 104 |
| Siedepunkt | 195-198 °C (lit.) |
| Dichte | 1.294 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.425(lit.) |
| Flammpunkt | 221 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Miscible with ethanol, ether and most organic solvents. |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 5.73±0.29(Predicted) |
| Farbe | Colorless to Light yellow |
| BRN | 1758670 |
| InChI | InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3 |
| InChIKey | ALBSWLMUHHZLLR-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C[N+]([O-])=O |
| CAS Datenbank | 2483-57-0(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, nitro-, methyl ester(2483-57-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29161995 |
| RTECS-Nr. | AJ1093000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Methyl nitroacetate is used in the synthesis of aromatic and heteroaromatic linear (E)-alfa-nitro-arylpentenoates. It is also used to prepare phenyliodonium ylide. Further, it is utilized in the highly enantioselective and diastereoselective copper(I)-catalyzed cyclopropanation of alkenes. In addition to this, it is employed in the production of methyl (Z)-2-nitro-3-(4-nitrophenyl)-2-propenoate through reaction with 4-nitrobenzylideneaniline.