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Molecule
Ethacrynic Acid
CAS: 58-54-8 · C13H12Cl2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58-54-8
- Molecular Formula
- C13H12Cl2O4
- Molecular Mass
- 303.14 g/mol
Identifiers
CAS Registry Number
58-54-8
SMILES
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChI Key
AVOLMBLBETYQHX-UHFFFAOYSA-N
InChI
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
Names and Synonyms
- Ethacrynic Acid Common Name
- Acetic acid, 2-[2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]- Synonym
- Acetic acid, [2,3-dichloro-4-(2-methylenebutyryl)phenoxy]- Synonym
- Acetic acid, [2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]- Synonym
- 2-[2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid Synonym
- MK 595 Synonym
- 2,3-Dichloro-4-(2-ethyl-1-oxo-2-propenyl)-phenoxyacetic acid Synonym
- [2,3-Dichloro-4-(2-methylenebutyryl)phenoxy]acetic acid Synonym
- Edecrin Synonym
- Ethacrynic acid Synonym
- Hydromedin Synonym
- [4-(2-Methylenebutyryl)-2,3-dichlorophenoxy]acetic acid Synonym
- Uregit Synonym
- Etakrinic acid Synonym
- Hidromedin Synonym
- Otacril Synonym
- Reomax Synonym
- Taladren Synonym
- Edecrina Synonym
- Endecril Synonym
- Mingit Synonym
- Etacrynic acid Synonym
- Crinuril Synonym
- Edecril Synonym
- NSC 624008 Synonym
- NSC 85791 Synonym
- [2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid Synonym
- [[2,3-Dichloro-4-[2-(methylene)butanoyl]phenyl]oxy]acetic acid Synonym
- 2-[2,3-Dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.14 g/mol | CAS Common Chemistry |
| 303.14099999999996 g/mol | RDKit | |
| 303.141 g/mol | RDKit | |
| 303.135 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)COC1=CC=C(C(=O)C(=C)CC)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=AVOLMBLBETYQHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C | CAS Common Chemistry |
| Name | Ethacrynic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 3.6057000000000023 | RDKit |
| 3.6057 | RDKit | |
| Molar Refractivity | 73.35430000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 302.011264224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 303.14 g/mol. Edit any field — others recompute live.
