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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
Names and Synonyms:
Picoxystrobin
Benzeneacetic acid, α-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]-, methyl ester, (αE)-
Benzeneacetic acid, α-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]-, methyl ester, (E)-
Picoxystrobin
ZEN 90160
Acanto
Acapela
Aproach
Identifiers:
SMILES:
CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1
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+
Key Properties
Melting Point
68-69 °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 | 367.32 g/mol | CAS Common Chemistry |
| 367.32300000000004 g/mol | RDKit | |
| 367.10314265200003 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 |
| LogP | 3.8397000000000023 | RDKit |
| Molar Refractivity | 87.01500000000006 | RDKit |
