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2-(2,3-Dichloro-4-(1-oxobutyl)phenoxy)acetic acid
USP related Substance A · Etacrynic Acid EP Impurity A · Ethacrynic Acid Related Compound A · Ethacrynic Acid USP Related Compound A · 4-Butyryl-2,3-dichlorophenoxyaceticacid · (2,3-Dichloro-4-butyrylphenoxy)acetic acid · 2-(4-Butyryl-2,3-dichlorophenoxy)acetic acid · acetic acid
Identifikatoren & physikalische Daten
| CAS No. | 1217-67-0 |
|---|---|
| Summenformel | C12H12Cl2O4 |
| Durchschnittliche Molmasse | 291,12 g/mol |
| Monoisotopische Masse | 290,01126422 g/mol |
| SMILES | CCCC(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl |
| InChIKey | FQAYODYTZPXLRH-UHFFFAOYSA-N |
| PubChem CID | 71036 |
| EC No. | 601-806-0 |
| DTXSID | DTXSID60153344 |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 308 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 110.5-111.5℃ |
| Siedepunkt | 442.4±45.0 °C(Predicted) |
| Dichte | 1.366±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.82±0.10(Predicted) |
| Farbe | White to Off-White |
| Hauptanwendungen | pharmaceutical |
| InChI | 1S/C12H12Cl2O4/c1-2-3-8(15)7-4-5-9(12(14)11(7)13)18-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) |
| InChIKey | FQAYODYTZPXLRH-UHFFFAOYSA-N |
| SMILES | Clc1c(c(ccc1OCC(=O)O)C(=O)CCC)Cl |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
(2,3-Dichloro-4-butyrylphenoxy)acetic Acid is a impurity of Ethacrynic acid (E676000), which is a diuretic used to treat high blood pressure and swelling caused by congestive heart failure, liver failure and kidney failure. (2,3-Dichloro-4-butyrylphenoxy)acetic Acid is also used pharmaceutically and in agriculture.