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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
Names and Synonyms:
Ethacrynic Acid
Acetic acid, 2-[2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-
Acetic acid, [2,3-dichloro-4-(2-methylenebutyryl)phenoxy]-
Acetic acid, [2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-
2-[2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid
MK 595
2,3-Dichloro-4-(2-ethyl-1-oxo-2-propenyl)-phenoxyacetic acid
[2,3-Dichloro-4-(2-methylenebutyryl)phenoxy]acetic acid
Edecrin
Ethacrynic acid
Hydromedin
[4-(2-Methylenebutyryl)-2,3-dichlorophenoxy]acetic acid
Uregit
Etakrinic acid
Hidromedin
Otacril
Reomax
Taladren
Edecrina
Endecril
Mingit
Etacrynic acid
Crinuril
Edecril
NSC 624008
NSC 85791
[2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid
[[2,3-Dichloro-4-[2-(methylene)butanoyl]phenyl]oxy]acetic acid
2-[2,3-Dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
Identifiers:
SMILES:
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
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)
Key Properties
Melting Point
121-122 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.14 g/mol | CAS Common Chemistry |
| 303.14099999999996 g/mol | RDKit | |
| 302.011264224 g/mol | RDKit | |
| 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 |
| LogP | 3.6057000000000023 | RDKit |
| Molar Refractivity | 73.35430000000004 | RDKit |
