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Molecule
Haloxyfop-P-Methyl
CAS: 72619-32-0 · C16H13ClF3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72619-32-0
- Molecular Formula
- C16H13ClF3NO4
- Molecular Mass
- 375.73 g/mol
Identifiers
CAS Registry Number
72619-32-0
SMILES
COC(=O)[C@@H](C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChI Key
MFSWTRQUCLNFOM-SECBINFHSA-N
InChI
InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1
Names and Synonyms
- Haloxyfop-P-Methyl Synonym
- Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, methyl ester, (2R)- Synonym
- Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, methyl ester, (R)- Synonym
- Gallant super Synonym
- DE 535 Synonym
- (R)-Haloxyfop methyl ester Synonym
- Haloxyfop-P-methyl Synonym
- Eloge Synonym
- Zellek Super Synonym
- Edge Synonym
- (R)-Haloxyfop-methyl Synonym
- Haloxyfop-R-methyl Synonym
- Haloxyfop-P methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.73 g/mol | CAS Common Chemistry |
| 375.727 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MFSWTRQUCLNFOM-SECBINFHSA-N | CAS Common Chemistry |
| Name | Haloxyfop-P-methyl | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.650000000000006 Ų | RDKit |
| 57.65 Ų | RDKit | |
| 57.12 Ų | chempirical lib | |
| LogP | 4.486400000000002 | RDKit |
| 4.4864 | RDKit | |
| Molar Refractivity | 82.87100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 375.048520236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 375.73 g/mol. Edit any field — others recompute live.
