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Molecule
Haloxyfop
CAS: 69806-34-4 · C15H11ClF3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69806-34-4
- Molecular Formula
- C15H11ClF3NO4
- Molecular Mass
- 361.70 g/mol
Identifiers
CAS Registry Number
69806-34-4
SMILES
CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChI Key
GOCUAJYOYBLQRH-UHFFFAOYSA-N
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)
Names and Synonyms
- Haloxyfop Common Name
- Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]- Synonym
- 2-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid Synonym
- Haloxyfop Synonym
- Haloxyfop acid Synonym
- (±)-Haloxyfop Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.70 g/mol | CAS Common Chemistry |
| 361.703 g/mol | RDKit | |
| 361.7 g/mol | chempirical lib | |
| 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 |
| 68.12 Ų | chempirical lib | |
| LogP | 4.398000000000002 | RDKit |
| 4.398 | RDKit | |
| Molar Refractivity | 78.49080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 361.03287017199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 361.70 g/mol. Edit any field — others recompute live.
