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Haloxyfop
CAS: 69806-34-4 | C15H11ClF3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69806-34-4
Molecular Formula:
C15H11ClF3NO4
Molecular Mass:
361.70 g/mol
Names and Synonyms:
Haloxyfop
Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-
2-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
Haloxyfop
Haloxyfop acid
(±)-Haloxyfop
Identifiers:
SMILES:
CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChI:
InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)
Key Properties
Melting Point
107.5 °C
CAS Common Chemistry
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 | 361.70 g/mol | CAS Common Chemistry |
| 361.703 g/mol | RDKit | |
| 361.03287017199995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=GOCUAJYOYBLQRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.5 °C | CAS Common Chemistry |
| Name | Haloxyfop | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.65 Ų | RDKit |
| LogP | 4.398000000000002 | RDKit |
| Molar Refractivity | 78.49080000000004 | RDKit |
