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Quizalofop-Ethyl
CAS: 76578-14-8 | C19H17ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76578-14-8
Molecular Formula:
C19H17ClN2O4
Molecular Mass:
372.81 g/mol
Names and Synonyms:
Quizalofop-Ethyl
Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, ethyl ester
Ethyl 2-[4-(6-chloro-2-quinoxalyloxy)phenoxy]propionate
DPX-Y 6202
NCI 96683
Quinofop-ethyl
Targa
NC 302
Quizalofop-ethyl
Assure
Xylofop-ethyl
DPX 6202
DPX-Y 6202-3
Miura
Identifiers:
SMILES:
CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChI:
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3
Key Properties
Boiling Point
220 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
91.7-92.1 °C
CAS Common Chemistry
Density
1.35 g/cm³
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 | 372.81 g/mol | CAS Common Chemistry |
| 372.8080000000001 g/mol | RDKit | |
| 372.0876847040001 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(OC1=CC=C(OC2=NC3=CC=C(Cl)C=C3N=C2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSUHJPCHFDQAIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.7-92.1 °C | CAS Common Chemistry |
| Name | Quizalofop-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.54 Ų | RDKit |
| LogP | 4.4059000000000035 | RDKit |
| Molar Refractivity | 97.78700000000003 | RDKit |
