HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 69255Erstellt: 4. November 2026
Ethyl-3,5-dinitrobenzoat
Vitamin D2 Impurity 6 · Ethyl 3,5-dinitrobenzoate · 3 5-DINITROBENZOIC ACID ETHYLSTER · 3,5-DINITROBENZOIC ACID ETHYL ESTER · Benzoic acid, 3,5-dinitro-, ethyl ester
https://huagongshe.com/de/chemical/69255
Identifikatoren & physikalische Daten
| CAS No. | 618-71-3 |
|---|
| Summenformel | C9H8N2O6 |
|---|
| Durchschnittliche Molmasse | 240,17 g/mol |
|---|
| Monoisotopische Masse | 240,03823598 g/mol |
|---|
| SMILES | CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
|---|
| InChIKey | IBQREHJPMPCXQA-UHFFFAOYSA-N |
|---|
| PubChem CID | 69255 |
|---|
| EC No. | 210-559-4 |
|---|
| DTXSID | DTXSID20210801 |
|---|
| Lokaler Name | Ethyl-3,5-dinitrobenzoat |
|---|
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|
| Polarare Oberfläche (TPSA) | 118 |
|---|
| H-Brücken-Donoren | 0 |
|---|
| H-Brücken-Akzeptoren | 6 |
|---|
| Frei drehbare Bindungen | 3 |
|---|
| Schwere Atome | 17 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 298 |
|---|
| SpringerMaterials Properties | Crystal structure |
|---|
| Schmelzpunkt | 94-95 °C (lit.) |
|---|
| Siedepunkt | 382.88°C (rough estimate) |
|---|
| Dichte | 1.2950 |
|---|
| Brechungsindex | 1.5600 (estimate) |
|---|
| Lagerbedingungen | Store at room temperature |
|---|
| Aggregatzustand | solid |
|---|
| BRN | 1995473 |
|---|
| InChI | 1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3 |
|---|
| InChIKey | IBQREHJPMPCXQA-UHFFFAOYSA-N |
|---|
| SMILES | CCOC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O |
|---|
| CAS Datenbank | 618-71-3(CAS DataBase Reference) |
|---|
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 39 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
|---|
| Wassergefährdungsklasse (WGK) | 3 |
|---|
| Zollcode | 29163990 |
|---|
| R-Sätze (R) | 36/37/38-22 |
|---|
| Gefahrensymbole | Xn |
|---|
| Sicherheitshinweise (S) | 26-36/37/39-24/25 |
|---|
| Lagerklasse | 13 - Non Combustible Solids |
|---|
| Gefahrenklasse | Acute Tox. 4 Oral |
|---|
