HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-4-nitrobutyrat
Methyl 4-nitrobutanoate · NSC 126459 · CBI-BB ZERO/005216 · Methyl 4-nitrobutyrate · Methyl 4-nitrobutyrate 97% · 4-nitro-butyricacimethylester · 4-NITROBUTYRIC ACID METHYL ESTER · Methyl 4-nitrobutyrate,80%,tech.
Identifikatoren & physikalische Daten
| CAS No. | 13013-02-0 |
|---|---|
| Summenformel | C5H9NO4 |
| Durchschnittliche Molmasse | 147,13 g/mol |
| Monoisotopische Masse | 147,05315777 g/mol |
| SMILES | COC(=O)CCC[N+](=O)[O-] |
| InChIKey | UBSPKGKFFQKZJB-UHFFFAOYSA-N |
| PubChem CID | 25604 |
| ChEMBL | CHEMBL3358703 |
| EC No. | 235-866-0 |
| DTXSID | DTXSID30156362 |
| Lokaler Name | Methyl-4-nitrobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 128 |
| Siedepunkt | 106-110 °C9 mm Hg(lit.) |
| Dichte | 1.149 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.438(lit.) |
| Flammpunkt | 185 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform, Methanol (Slightly) |
| pKa (Säurekonstante) | 8.27±0.29(Predicted) |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| BRN | 1766154 |
| InChI | 1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3 |
| InChIKey | UBSPKGKFFQKZJB-UHFFFAOYSA-N |
| SMILES | COC(=O)CCC[N+]([O-])=O |
| LogP (Verteilungskoeffizient) | 0.480 (est) |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29159000 |
| RTECS-Nr. | ET5950970 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Butyric acid derivative. Displays some anti-inflammatory activity.
Herstellung & Synthese
synthetische
methyl 4-nitrobutyrate is obtained by acid-catalyzed hydrolysis of the ester.