HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
p-Nitrozimtsure
(E)-3-(4-nitrophenyl)acrylic acid · 3-(4-Nitrophenyl)acrylic acid · NSC 2067 · NSC 638142 · AKOS B004090 · 4-Nitrociamic acid · RARECHEM BK HC P253 · p-nitro-cinnamicaci
Identifikatoren & physikalische Daten
| CAS No. | 619-89-6 |
|---|---|
| Summenformel | C9H7NO4 |
| Durchschnittliche Molmasse | 193,16 g/mol |
| Monoisotopische Masse | 193,0375077 g/mol |
| SMILES | O=C(O)C=Cc1ccc([N+](=O)[O-])cc1 |
| InChIKey | XMMRNCHTDONGRJ-UHFFFAOYSA-N |
| PubChem CID | 70156 |
| DTXSID | DTXSID1060710 |
| Lokaler Name | p-Nitrozimtsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 248 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 200-202 °C(lit.) |
| Siedepunkt | 329.36°C (rough estimate) |
| Dichte | 1.4058 (rough estimate) |
| Brechungsindex | 1.5200 (estimate) |
| Lagerbedingungen | Sealed in dry,Store in freezer, under -20°C |
| Löslichkeit | DMSOinsoluble |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.07±0.10(Predicted) |
| Farbe | Yellow |
| InChI | InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12) |
| InChIKey | XMMRNCHTDONGRJ-ZZXKWVIFSA-N |
| SMILES | C(O)(=O)C=CC1=CC=C([N+]([O-])=O)C=C1 |
| CAS Datenbank | 619-89-6(CAS DataBase Reference) |
| NIST chemische Informationen | trans-4-Nitrocinnmic acid(619-89-6) |
| EPA chemische Informationen | 2-Propenoic acid, 3-(4-nitrophenyl)- (619-89-6) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| RTECS-Nr. | GE0352000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Occurrence
The heartwood of Cassia garrettiana.
Verwenden
4-Nitrocinnamic Acid (cas# 619-89-6) is a compound useful in organic synthesis.
Herstellung & Synthese
synthetische
Synthesis of 4-nitrocinnamic acid: 4-nitro-trans-cinnamonitrile, concentrated hydrochloric acid and water were heated and refluxed for 8h, and left standing overnight. The precipitate was filtered out, dissolved in hot 30% sodium hydroxide solution, the insoluble matter was filtered off, the filtrate was acidified with 50% sulfuric acid to precipitate precipitation, the crude product was filtered, and recrystallized with ethanol to obtain 4-nitrocinnamic acid.