HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,5-Dinitro-p-toluylsure
Diene C10 · 5-Dinitro-p-toluic acid · 3,5-DINITRO-P-TOLUIC ACID · 3,5-DINITRO-4-TOLUIC ACID · 3,5-dinitro-methyl benzoate · 4-methyl-3,5-dinitrobenzoate · 3,5-Dinitro-4-toluic acid,98% · p-Toluic acid, 3,5-dinitro-
Identifikatoren & physikalische Daten
| CAS No. | 16533-71-4 |
|---|---|
| Summenformel | C8H6N2O6 |
| Durchschnittliche Molmasse | 226,14 g/mol |
| Monoisotopische Masse | 226,02258591 g/mol |
| SMILES | Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-] |
| InChIKey | LZWWZQXBKVZKIP-UHFFFAOYSA-N |
| PubChem CID | 85477 |
| EC No. | 240-603-8 |
| DTXSID | DTXSID10167931 |
| Lokaler Name | 3,5-Dinitro-p-toluylsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 129 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 295 |
| Stoffklassen | Nitrogen Compounds -> Nitrobenzoic Acids |
| SpringerMaterials Properties | Crystal structure |
| Physical Description | Yellow crystalline powder[Acros Organics MSDS] |
| Schmelzpunkt | 155-158 °C(lit.) |
| Siedepunkt | 396.3±42.0 °C(Predicted) |
| Dichte | 1.593±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: soluble250mg/10 mL, clear, faintly yellow to yellow |
| pKa (Säurekonstante) | 2.95±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow |
| BRN | 2507949 |
| InChI | InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12) |
| InChIKey | LZWWZQXBKVZKIP-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC([N+]([O-])=O)=C(C)C([N+]([O-])=O)=C1 |
| CAS Datenbank | 16533-71-4(CAS DataBase Reference) |
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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | An irritant[Acros Organics MSDS] See 4-Methyl-3-nitrobenzoic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Methyl-3,5-dinitrobenzoic acid was used in characterization of the range of highly polar nitroaromatic compounds in water samples from a trinitrotoluene-contaminated waste disposal site. It was used as starting reagent for the asymmetric synthesis of the benzazocine core of FR900482.