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2-(2-Methyl-3-nitrophenyl)acetic acid
2-(2-methyl-3-nitrophenyl)acetic acid · Ropinirole Intermediate 1 · (3-NITRO-O-TOLYL)ACETIC ACID · 2-Methyl-3-nitrohenylacetic acid · 2-METHYL-3-NITROPHENYLACETIC ACID · 2-Methyl-3-nitro-benzeneaceticaci · 2-METHYL-3-NITRO-BENZENEACETIC ACID · 2-Methy1-3-nitro-benzeneacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 23876-15-5 |
|---|---|
| Summenformel | C9H9NO4 |
| Durchschnittliche Molmasse | 195,17 g/mol |
| Monoisotopische Masse | 195,05315777 g/mol |
| SMILES | Cc1c(CC(=O)O)cccc1[N+](=O)[O-] |
| InChIKey | LWIOFILTAJJDLA-UHFFFAOYSA-N |
| PubChem CID | 13530897 |
| EC No. | 607-283-5 |
| DTXSID | DTXSID40543082 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 235 |
| Schmelzpunkt | 132-136 °C |
| Siedepunkt | 377.6±27.0 °C(Predicted) |
| Dichte | 1.346±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.05±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| InChI | InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12) |
| InChIKey | LWIOFILTAJJDLA-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC([N+]([O-])=O)=C1C |
| CAS Datenbank | 23876-15-5(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 4 reports by companies from 4 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 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Methyl-3-nitrophenylacetic Acid is a pharmaceutical intermediate compound used in the preparation of ropinirole hydrochloride, an oral non-ergot alkaloid dopamine agonist used to treat the symptoms of Parkinson's disease and restless legs syndrome.