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Molecule
Ethyl 2,4-Dichlorophenoxyacetate
CAS: 533-23-3 · C10H10Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 533-23-3
- Molecular Formula
- C10H10Cl2O3
- Molecular Mass
- 249.09 g/mol
Identifiers
CAS Registry Number
533-23-3
SMILES
CCOC(=O)COc1ccc(Cl)cc1Cl
InChI Key
JSLBZIVMVVHMDJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10Cl2O3/c1-2-14-10(13)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3
Names and Synonyms
- Ethyl 2,4-Dichlorophenoxyacetate Synonym
- Acetic acid, 2-(2,4-dichlorophenoxy)-, ethyl ester Synonym
- Acetic acid, (2,4-dichlorophenoxy)-, ethyl ester Synonym
- Ethyl 2,4-dichlorophenoxyacetate Synonym
- Weedone 40 Synonym
- 2,4-D ethyl ester Synonym
- Dicotox Synonym
- Weedone Concentrate 48 Synonym
- Ethyl 2-(2,4-dichlorophenoxy)acetate Synonym
- 2,4-DEE Synonym
- Knochweed Synonym
- Estone 80 Synonym
- Knock Weed Synonym
- Knock Weed 4G Synonym
- Bladex C Synonym
- 2,4-PA-ethyl Synonym
- 2,4-Dichlorophenoxyacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.09 g/mol | CAS Common Chemistry |
| 249.093 g/mol | RDKit | |
| 249.087 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3262 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 136 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)COC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H10Cl2O3/c1-2-14-10(13)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSLBZIVMVVHMDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-98 °C | CAS Common Chemistry |
| Name | Ethyl 2,4-dichlorophenoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.9353000000000016 | RDKit |
| 2.9353 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 58.590000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 248.00069954 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 249.09 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
