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Molecule
Picoxystrobin
CAS: 117428-22-5 · C18H16F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117428-22-5
- Molecular Formula
- C18H16F3NO4
- Molecular Mass
- 367.32 g/mol
Identifiers
CAS Registry Number
117428-22-5
SMILES
CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1
InChI Key
IBSNKSODLGJUMQ-SDNWHVSQSA-N
InChI
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+
Names and Synonyms
- Picoxystrobin Common Name
- Benzeneacetic acid, α-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]-, methyl ester, (αE)- Synonym
- Benzeneacetic acid, α-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]-, methyl ester, (E)- Synonym
- Picoxystrobin Synonym
- ZEN 90160 Synonym
- Acanto Synonym
- Acapela Synonym
- Aproach Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.32 g/mol | CAS Common Chemistry |
| 367.32300000000004 g/mol | RDKit | |
| 367.323 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=COC)C=1C=CC=CC1COC=2N=C(C=CC2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+ | CAS Common Chemistry |
| InChI Key | InChIKey=IBSNKSODLGJUMQ-SDNWHVSQSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | Picoxystrobin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.650000000000006 Ų | RDKit |
| 57.65 Ų | RDKit | |
| 57.12 Ų | chempirical lib | |
| LogP | 3.8397000000000023 | RDKit |
| 3.8397 | RDKit | |
| Molar Refractivity | 87.01500000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 367.10314265200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 367.32 g/mol. Edit any field — others recompute live.
