HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Nitrophenylessigsure
2-(2-NITROPHENYL)ACETIC ACID · RARECHEM AL BO 0228 · NITROPHENYLACETICACID · Benzocaine Impurity 13 · 2-Nitrophenylessigsαure · O-NITROPHENYLACETIC ACID · 2-NITROPHENYLACETIC ACID · 2-nitro-benzeneaceticaci
Identifikatoren & physikalische Daten
| CAS No. | 3740-52-1 |
|---|---|
| Summenformel | C8H7NO4 |
| Durchschnittliche Molmasse | 181,15 g/mol |
| Monoisotopische Masse | 181,0375077 g/mol |
| SMILES | O=C(O)Cc1ccccc1[N+](=O)[O-] |
| InChIKey | WMUZDBZPDLHUMW-UHFFFAOYSA-N |
| PubChem CID | 77337 |
| ChEBI | CHEBI:187870 |
| EC No. | 223-128-0 |
| DTXSID | DTXSID0063157 |
| Lokaler Name | 2-Nitrophenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 211 |
| Stoffklassen | Nitrogen Compounds -> Nitros, Aromatic |
| SpringerMaterials Properties | Chemical shift |
| Physical Description | Pale yellow odorless crystalline powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 137-140 °C (lit.) |
| Siedepunkt | 314.24°C (rough estimate) |
| Dichte | 1.4283 (rough estimate) |
| Brechungsindex | 1.5468 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4(at 25℃) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow to beige |
| BRN | 1959243 |
| InChI | InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11) |
| InChIKey | WMUZDBZPDLHUMW-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC=C1[N+]([O-])=O |
| CAS Datenbank | 3740-52-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, 2-nitro-(3740-52-1) |
| EPA chemische Informationen | 2-Nitrophenylacetic acid (3740-52-1) |
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. |
|---|---|
| Regulatorische Informationen | Benzeneacetic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritantSuspected mutagen[Alfa Aesar MSDS] See Nitrobenzene. See Phenylacetic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | AJ1130000 |
| R-Sätze (R) | 36/37/38-68 |
| Toxizität | mmo-sat 500 mg/plate MUREAV 170,11,86 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Nitrophenylacetic acid was used as an internal standard in the determination of the theophylline solubilizer salicylamide-O-acetic acid.