HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Nitrophenylessigsure
NSC 93911 · RARECHEM AL BO 0446 · 3-Nitrophenylessigsαure · 3-NITROPHENYLACETIC ACID · 3-nitrobenzeneaceticacid · 3-nitro-benzeneaceticaci · 2-(3-nitrophenyl)acetate · 3-Nitrobenzeneacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 1877-73-2 |
|---|---|
| Summenformel | C8H7NO4 |
| Durchschnittliche Molmasse | 181,15 g/mol |
| Monoisotopische Masse | 181,0375077 g/mol |
| SMILES | O=C(O)Cc1cccc([N+](=O)[O-])c1 |
| InChIKey | WUKHOVCMWXMOOA-UHFFFAOYSA-N |
| PubChem CID | 15876 |
| ChEMBL | CHEMBL139020 |
| EC No. | 217-512-7 |
| DTXSID | DTXSID60172075 |
| Lokaler Name | 3-Nitrophenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 211 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 1.45 |
| Schmelzpunkt | 117-120 °C (lit.) |
| Siedepunkt | 314.24°C (rough estimate) |
| Dichte | 1.4283 (rough estimate) |
| Brechungsindex | 1.5468 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly, Heated), Methanol (Slightly), DMSO (Slightly)Soluble in water. |
| pKa (Säurekonstante) | 3.97(at 25℃) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Cream |
| BRN | 2050088 |
| InChI | 1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11) |
| InChIKey | WUKHOVCMWXMOOA-UHFFFAOYSA-N |
| SMILES | OC(=O)Cc1cccc(c1)[N+]([O-])=O |
| CAS Datenbank | 1877-73-2(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 46 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%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| RTECS-Nr. | AJ1129900 |
| 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
3-Nitrophenylacetic acid is a useful synthetic intermediate.