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Molecule
Quizalofop-Tefuryl
CAS: 119738-06-6 · C22H21ClN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119738-06-6
- Molecular Formula
- C22H21ClN2O5
- Molecular Mass
- 428.87 g/mol
Identifiers
CAS Registry Number
119738-06-6
SMILES
CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC1CCCO1
InChI Key
BBKDWPHJZANJGB-UHFFFAOYSA-N
InChI
InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3
Names and Synonyms
- Quizalofop-Tefuryl Synonym
- Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, (tetrahydro-2-furanyl)methyl ester Synonym
- UBI 1956 Synonym
- Quizalofop-tefuryl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.87 g/mol | CAS Common Chemistry |
| 428.8720000000003 g/mol | RDKit | |
| 428.872 g/mol | RDKit | |
| 428.869 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1OCCC1)C(OC2=CC=C(OC3=NC4=CC=C(Cl)C=C4N=C3)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BBKDWPHJZANJGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | Quizalofop-tefuryl | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.77000000000001 Ų | RDKit |
| 79.77 Ų | RDKit | |
| 78.71 Ų | chempirical lib | |
| LogP | 4.565000000000004 | RDKit |
| 4.565 | RDKit | |
| Molar Refractivity | 111.08700000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 428.11389945199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 428.87 g/mol. Edit any field — others recompute live.
