HuagongsheHuagongshe Chemistry Print Report · For research reference only
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
Identifiers & Physical Properties
| CAS No. | 1217-67-0 |
|---|---|
| Molecular formula | C12H12Cl2O4 |
| Average molar mass | 291.12 g/mol |
| Monoisotopic mass | 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 |
Chemical & Physical Properties
| XLogP | 3.3 |
|---|---|
| Topological polar surface area | 63.6 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 6 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 308 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Melting point | 110.5-111.5℃ |
| Boiling point | 442.4±45.0 °C(Predicted) |
| Density | 1.366±0.06 g/cm3(Predicted) |
| Storage conditions | Refrigerator |
| Solubility | DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 2.82±0.10(Predicted) |
| Color | White to Off-White |
| Major applications | 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 |
| FDA UNII | 7NVU96PZ4Q |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H319 |
| GHS precautionary statements | P264-P270-P280-P301+P312-P305+P351+P338-P337+P313 |
| Water hazard class (WGK) | WGK 3 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2 |
Safety & Regulations
| Water hazard class (WGK) | WGK 3 |
|---|---|
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H319 |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2 |
| GHS precautionary statements | P264-P270-P280-P301+P312-P305+P351+P338-P337+P313 |
Applications & Uses
Uses
(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.