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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
Names and Synonyms:
Chlorfluazuron
Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro-
N-[[[3,5-Dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluorobenzamide
UC 62644
CGA 112913
PP 145
IKI 7899
Chlorfluazuron
Atabron
AI 3-29785
Jupiter (pesticide)
Jupiter
Aim
Aim (insecticide)
PP 145 (insecticide)
N-(2,6-Difluorobenzoyl)-N′-[3,5-dichloro-4-(3-chloro-5-trifluoromethyl-2-pyridyloxy)phenyl]urea
Identifiers:
SMILES:
OC(=Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1)N=C(O)c1c(F)cccc1F
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)
Key Properties
Melting Point
226.5 °C (decomp)
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 | 540.66 g/mol | CAS Common Chemistry |
| 540.6590000000002 g/mol | RDKit | |
| 538.9629652880001 g/mol | RDKit | |
| 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 |
| LogP | 7.681400000000004 | RDKit |
| Molar Refractivity | 116.03260000000002 | RDKit |
