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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
Names and Synonyms:
Haloxyfop-P-Methyl
Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, methyl ester, (2R)-
Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, methyl ester, (R)-
Gallant super
DE 535
(R)-Haloxyfop methyl ester
Haloxyfop-P-methyl
Eloge
Zellek Super
Edge
(R)-Haloxyfop-methyl
Haloxyfop-R-methyl
Haloxyfop-P methyl ester
Identifiers:
SMILES:
COC(=O)[C@@H](C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
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
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 | 375.73 g/mol | CAS Common Chemistry |
| 375.048520236 g/mol | RDKit | |
| 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 |
| LogP | 4.486400000000002 | RDKit |
| Molar Refractivity | 82.87100000000002 | RDKit |
