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Molecule
Quizalofop-P
CAS: 94051-08-8 · C17H13ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94051-08-8
- Molecular Formula
- C17H13ClN2O4
- Molecular Mass
- 344.75 g/mol
Identifiers
CAS Registry Number
94051-08-8
SMILES
C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)O
InChI Key
ABOOPXYCKNFDNJ-SNVBAGLBSA-N
InChI
InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1
Names and Synonyms
- Quizalofop-P Synonym
- Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, (2R)- Synonym
- Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, (R)- Synonym
- (2R)-2-[4-[(6-Chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acid Synonym
- DPX-Y 6202-31 Synonym
- (R)-(+)-Quizalofop Synonym
- Quizalofop-P Synonym
- Propaquizafop free acid Synonym
- R-Quizalofop Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.75 g/mol | CAS Common Chemistry |
| 344.7540000000001 g/mol | RDKit | |
| 344.754 g/mol | RDKit | |
| 344.751 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(OC2=NC3=CC=C(Cl)C=C3N=C2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ABOOPXYCKNFDNJ-SNVBAGLBSA-N | CAS Common Chemistry |
| Name | Quizalofop-P | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.54 Ų | RDKit |
| 80.48 Ų | chempirical lib | |
| LogP | 3.9274000000000022 | RDKit |
| 3.9274 | RDKit | |
| Molar Refractivity | 88.78980000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 344.05638457599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 344.75 g/mol. Edit any field — others recompute live.
