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Molecule
Quizalofop-P-Ethyl
CAS: 100646-51-3 · C19H17ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100646-51-3
- Molecular Formula
- C19H17ClN2O4
- Molecular Mass
- 372.81 g/mol
Identifiers
CAS Registry Number
100646-51-3
SMILES
CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChI Key
OSUHJPCHFDQAIT-GFCCVEGCSA-N
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/t12-/m1/s1
Names and Synonyms
- Quizalofop-P-Ethyl Synonym
- Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, ethyl ester, (2R)- Synonym
- Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, ethyl ester, (R)- Synonym
- Quizalofop-P-ethyl Synonym
- Assure II Synonym
- Targa D+ Synonym
- Quizalofop-P-ethyl Synonym
- Ethyl (2R)-2-[4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy]propionate Synonym
- Ethyl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate Synonym
- (R)-Quizalofop ethyl Synonym
- Targa Super Synonym
- Astarg 125 Synonym
- Leopard 5EC Synonym
- (+)-Quizalofop ethyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.81 g/mol | CAS Common Chemistry |
| 372.8080000000001 g/mol | RDKit | |
| 372.808 g/mol | RDKit | |
| 372.805 g/mol | chempirical lib | |
| Boiling Point | 220 °C | 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/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OSUHJPCHFDQAIT-GFCCVEGCSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | Quizalofop-P-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 |
| 69.48 Ų | chempirical lib | |
| LogP | 4.4059000000000035 | RDKit |
| 4.4059 | RDKit | |
| Molar Refractivity | 97.78700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 372.0876847040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 372.81 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H17ClN2O4.
