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Molecule
2,4-D Methyl Ester
CAS: 1928-38-7 · C9H8Cl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1928-38-7
- Molecular Formula
- C9H8Cl2O3
- Molecular Mass
- 235.07 g/mol
Identifiers
CAS Registry Number
1928-38-7
SMILES
COC(=O)COc1ccc(Cl)cc1Cl
InChI Key
HWIGZMADSFQMOI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Cl2O3/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3
Names and Synonyms
- 2,4-D Methyl Ester Systematic Name
- Acetic acid, 2-(2,4-dichlorophenoxy)-, methyl ester Synonym
- Acetic acid, (2,4-dichlorophenoxy)-, methyl ester Synonym
- 2,4-D methyl ester Synonym
- Methyl (2,4-dichlorophenoxy)acetate Synonym
- (2,4-Dichlorophenoxy)acetic acid methyl ester Synonym
- NSC 9399 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.07 g/mol | CAS Common Chemistry |
| 235.066 g/mol | RDKit | |
| 235.06 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)COC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Cl2O3/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HWIGZMADSFQMOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | 2,4-D methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.5452000000000004 | RDKit |
| 2.5452 | RDKit | |
| 2.4 | chempirical lib | |
| Molar Refractivity | 53.97300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 233.985049476 g/mol | RDKit |
| Boiling Point | 119 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 235.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8Cl2O3.
