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Molecule
Diclofop-Methyl
CAS: 51338-27-3 · C16H14Cl2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51338-27-3
- Molecular Formula
- C16H14Cl2O4
- Molecular Mass
- 341.19 g/mol
Identifiers
CAS Registry Number
51338-27-3
SMILES
COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChI Key
BACHBFVBHLGWSL-UHFFFAOYSA-N
InChI
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3
Names and Synonyms
- Diclofop-Methyl Common Name
- Propanoic acid, 2-[4-(2,4-dichlorophenoxy)phenoxy]-, methyl ester Synonym
- HOE 23408 Synonym
- Dichlorfop-methyl Synonym
- Dichlofop-methyl Synonym
- Diclofop-methyl Synonym
- Illoxan Synonym
- Hoelon Synonym
- Hoegrass Synonym
- Methyl 2[4-(2,4-dichlorophenoxy)phenoxy]propionate Synonym
- Diclofop methyl ester Synonym
- Methyl diclofop Synonym
- (±)-Diclofop-methyl Synonym
- Methyldichlofop Synonym
- Avenoxan Synonym
- Iloxan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.19 g/mol | CAS Common Chemistry |
| 341.19000000000005 g/mol | RDKit | |
| 341.184 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BACHBFVBHLGWSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-41 °C | CAS Common Chemistry |
| Name | Diclofop-methyl | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 4.7260000000000035 | RDKit |
| 4.726 | RDKit | |
| Molar Refractivity | 85.08400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 340.026914288 g/mol | RDKit |
| Boiling Point | 175-177 °C @ 0.1 Torr | CAS Common Chemistry |
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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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.
External Resources
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MW = 341.19 g/mol. Edit any field — others recompute live.
