Back to Search
Azoxystrobin
CAS: 131860-33-8 | C22H17N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131860-33-8
Molecular Formula:
C22H17N3O5
Molecular Mass:
403.39 g/mol
Names and Synonyms:
Azoxystrobin
Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (αE)-
Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (E)-
ICI-A 5504
Amistar
Azoxystrobin
Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxypropenoate
Heritage
Quadris
Bankit
Abound
Priori
Protege FL
Protege
Dynasty
Ortiva
Heritage 50DF
A 14115
Cruiser Extreme
Amistar 250SC
Azoxystrobine
Azaka
Onestar
Methyl (E)-2-[2-[[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy]phenyl]-3-methoxyacrylate
Abound 2.08F
Satori
Mazolin
Mirador
Mirador 250SC
Identifiers:
SMILES:
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChI:
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
Key Properties
Melting Point
116 °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 | 403.39 g/mol | CAS Common Chemistry |
| 403.3940000000001 g/mol | RDKit | |
| 403.11682064400014 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azoxystrobin | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C(=COC)C(=O)OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ | CAS Common Chemistry |
| InChI Key | InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Azoxystrobin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 103.56 Ų | RDKit |
| LogP | 4.093180000000004 | RDKit |
| Molar Refractivity | 106.78100000000003 | RDKit |
