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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
Names and Synonyms:
Diclofop-Methyl
Propanoic acid, 2-[4-(2,4-dichlorophenoxy)phenoxy]-, methyl ester
HOE 23408
Dichlorfop-methyl
Dichlofop-methyl
Diclofop-methyl
Illoxan
Hoelon
Hoegrass
Methyl 2[4-(2,4-dichlorophenoxy)phenoxy]propionate
Diclofop methyl ester
Methyl diclofop
(±)-Diclofop-methyl
Methyldichlofop
Avenoxan
Iloxan
Identifiers:
SMILES:
COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
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
Key Properties
Boiling Point
175-177 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
39-41 °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 | 341.19 g/mol | CAS Common Chemistry |
| 341.19000000000005 g/mol | RDKit | |
| 340.026914288 g/mol | RDKit | |
| Boiling Point | 175-177 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| LogP | 4.7260000000000035 | RDKit |
| Molar Refractivity | 85.08400000000003 | RDKit |
