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2-(4-Nitrophenyl)propionsure
2-(4-NITROPHENYL)PROPANOIC ACID · Einecs 243-423-8 · RARECHEM AL BO 1487 · 2-(4-Nitrophenyl)propinoic acid · 2-(4-Nitrophenyl)propionic acid · α-Methyl-4-nitrophenylacetic acid · a-Methyl-4-nitrobenzene-aceticacid · 2-(4-Nitrophenyl)propionic acid 95%
Identifikatoren & physikalische Daten
| CAS No. | 19910-33-9 |
|---|---|
| Summenformel | C9H9NO4 |
| Durchschnittliche Molmasse | 195,17 g/mol |
| Monoisotopische Masse | 195,05315777 g/mol |
| SMILES | CC(C(=O)O)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | RBSRRICSXWXMRC-UHFFFAOYSA-N |
| PubChem CID | 89244 |
| EC No. | 243-423-8 |
| DTXSID | DTXSID30941790 |
| Lokaler Name | 2-(4-Nitrophenyl)propionsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 227 |
| Schmelzpunkt | 88-89 °C(lit.) |
| Siedepunkt | 361.9±25.0 °C(Predicted) |
| Dichte | 1.337±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Ethanol |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.91±0.10(Predicted) |
| Farbe | Light Orange |
| InChI | InChI=1S/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12) |
| InChIKey | RBSRRICSXWXMRC-UHFFFAOYSA-N |
| SMILES | C(C)(C(=O)O)C1=CC=C([N+]([O-])=O)C=C1 |
| CAS Datenbank | 19910-33-9(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 41 reports by companies from 3 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 | 2916399090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-(4-Nitrophenyl)propionic acid is a reagent used in the preparation of α-Methylated analogs of triiodothyroalkanoic acids which have interactions with hepatic thyroid receptors.