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Fenoxanil
CAS: 115852-48-7 | C15H18Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115852-48-7
Molecular Formula:
C15H18Cl2N2O2
Molecular Mass:
329.23 g/mol
Names and Synonyms:
Fenoxanil
Propanamide, N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)-
N-(1-Cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanamide
AC 382042
CL 382042
AC 901216
WL 378309
NNF 9425
Fenoxanil
Magnaporthe amide
Identifiers:
SMILES:
CC(Oc1ccc(Cl)cc1Cl)C(O)=NC(C)(C#N)C(C)C
InChI:
InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)
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 | 329.23 g/mol | CAS Common Chemistry |
| 329.2270000000001 g/mol | RDKit | |
| 328.07453317600005 g/mol | RDKit | |
| Canonical SMILES | N#CC(NC(=O)C(OC1=CC=C(Cl)C=C1Cl)C)(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=IUOKJNROJISWRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenoxanil | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.61 Ų | RDKit |
| LogP | 4.655480000000003 | RDKit |
| Molar Refractivity | 85.47180000000004 | RDKit |
