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Molecule
Fluazuron
CAS: 86811-58-7 · C20H10Cl2F5N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86811-58-7
- Molecular Formula
- C20H10Cl2F5N3O3
- Molecular Mass
- 506.21 g/mol
Identifiers
CAS Registry Number
86811-58-7
SMILES
OC(=Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1)N=C(O)c1c(F)cccc1F
InChI Key
YOWNVPAUWYHLQX-UHFFFAOYSA-N
InChI
InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)
Names and Synonyms
- Fluazuron Common Name
- Benzamide, N-[[[4-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- Synonym
- N-[[[4-Chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluorobenzamide Synonym
- Fluazuron Synonym
- CGA 157419 Synonym
- Acatak Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.21 g/mol | CAS Common Chemistry |
| 506.21400000000006 g/mol | RDKit | |
| 506.214 g/mol | RDKit | |
| 506.208 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C(OC3=NC=C(C=C3Cl)C(F)(F)F)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=YOWNVPAUWYHLQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C (decomp) | CAS Common Chemistry |
| Name | Fluazuron | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.30000000000001 Ų | RDKit |
| 87.3 Ų | RDKit | |
| 86.77 Ų | chempirical lib | |
| LogP | 7.028000000000004 | RDKit |
| 7.028 | RDKit | |
| Molar Refractivity | 111.02260000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 505.00193764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 506.21 g/mol. Edit any field — others recompute live.
