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Molecule
Fenoxanil
CAS: 115852-48-7 · C15H18Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115852-48-7
- Molecular Formula
- C15H18Cl2N2O2
- Molecular Mass
- 329.23 g/mol
Identifiers
CAS Registry Number
115852-48-7
SMILES
CC(Oc1ccc(Cl)cc1Cl)C(O)=NC(C)(C#N)C(C)C
InChI Key
IUOKJNROJISWRO-UHFFFAOYSA-N
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)
Names and Synonyms
- Fenoxanil Common Name
- Propanamide, N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)- Synonym
- N-(1-Cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanamide Synonym
- AC 382042 Synonym
- CL 382042 Synonym
- AC 901216 Synonym
- WL 378309 Synonym
- NNF 9425 Synonym
- Fenoxanil Synonym
- Magnaporthe amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.23 g/mol | CAS Common Chemistry |
| 329.2270000000001 g/mol | RDKit | |
| 329.227 g/mol | RDKit | |
| 329.221 g/mol | chempirical lib | |
| 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 |
| 4.6555 | RDKit | |
| Molar Refractivity | 85.47180000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 328.07453317600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 329.23 g/mol. Edit any field — others recompute live.
