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2,4-D Methyl Ester
CAS: 1928-38-7 | C9H8Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1928-38-7
Molecular Formula:
C9H8Cl2O3
Molecular Mass:
235.07 g/mol
Names and Synonyms:
2,4-D Methyl Ester
Acetic acid, 2-(2,4-dichlorophenoxy)-, methyl ester
Acetic acid, (2,4-dichlorophenoxy)-, methyl ester
2,4-D methyl ester
Methyl (2,4-dichlorophenoxy)acetate
(2,4-Dichlorophenoxy)acetic acid methyl ester
NSC 9399
Identifiers:
SMILES:
COC(=O)COc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C9H8Cl2O3/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3
Key Properties
Boiling Point
119 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
119 °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 | 235.07 g/mol | CAS Common Chemistry |
| 235.066 g/mol | RDKit | |
| 233.985049476 g/mol | RDKit | |
| Boiling Point | 119 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.97300000000002 | RDKit |
