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Molecule
Haloxyfop-Ethoxyethyl
CAS: 87237-48-7 · C19H19ClF3NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87237-48-7
- Molecular Formula
- C19H19ClF3NO5
- Molecular Mass
- 433.81 g/mol
Identifiers
CAS Registry Number
87237-48-7
SMILES
CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChI Key
MIJLZGZLQLAQCM-UHFFFAOYSA-N
InChI
InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3
Names and Synonyms
- Haloxyfop-Ethoxyethyl Common Name
- Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, 2-ethoxyethyl ester Synonym
- Dowco 453 Synonym
- Gallant Synonym
- Gallant 125EE Synonym
- Haloxyfop-ethoxyethyl Synonym
- Zellek Synonym
- Haloxyfop ethoxyethyl ester Synonym
- Chloretazate Synonym
- Haloxyfop-etotyl Synonym
- Dowco 453 ethoxyethyl Synonym
- Dowco 453 ethoxyethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.81 g/mol | CAS Common Chemistry |
| 433.81000000000006 g/mol | RDKit | |
| 433.807 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCOCC)C(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIJLZGZLQLAQCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | Haloxyfop-ethoxyethyl | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.88000000000001 Ų | RDKit |
| 66.88 Ų | RDKit | |
| 66.35 Ų | chempirical lib | |
| LogP | 4.893100000000004 | RDKit |
| 4.8931 | RDKit | |
| 4.41 | chempirical lib | |
| Molar Refractivity | 98.30700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 433.09038504800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 433.81 g/mol. Edit any field — others recompute live.
