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Molecule
Chlorfluazuron
CAS: 71422-67-8 · C20H9Cl3F5N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71422-67-8
- Molecular Formula
- C20H9Cl3F5N3O3
- Molecular Mass
- 540.66 g/mol
Identifiers
CAS Registry Number
71422-67-8
SMILES
OC(=Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1)N=C(O)c1c(F)cccc1F
InChI Key
UISUNVFOGSJSKD-UHFFFAOYSA-N
InChI
InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
Names and Synonyms
- Chlorfluazuron Synonym
- Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- Synonym
- N-[[[3,5-Dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluorobenzamide Synonym
- UC 62644 Synonym
- CGA 112913 Synonym
- PP 145 Synonym
- IKI 7899 Synonym
- Chlorfluazuron Synonym
- Atabron Synonym
- AI 3-29785 Synonym
- Jupiter (pesticide) Synonym
- Jupiter Synonym
- Aim Synonym
- Aim (insecticide) Synonym
- PP 145 (insecticide) Synonym
- N-(2,6-Difluorobenzoyl)-N′-[3,5-dichloro-4-(3-chloro-5-trifluoromethyl-2-pyridyloxy)phenyl]urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.66 g/mol | CAS Common Chemistry |
| 540.6590000000002 g/mol | RDKit | |
| 540.659 g/mol | RDKit | |
| 540.65 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC3=NC=C(C=C3Cl)C(F)(F)F)C(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=UISUNVFOGSJSKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226.5 °C (decomp) | CAS Common Chemistry |
| Name | Chlorfluazuron | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 | 7.681400000000004 | RDKit |
| 7.6814 | RDKit | |
| Molar Refractivity | 116.03260000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 538.9629652880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 540.66 g/mol. Edit any field — others recompute live.
