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Hexaflumuron
CAS: 86479-06-3 | C16H8Cl2F6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86479-06-3
Molecular Formula:
C16H8Cl2F6N2O3
Molecular Mass:
461.15 g/mol
Names and Synonyms:
Hexaflumuron
Benzamide, N-[[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino]carbonyl]-2,6-difluoro-
N-[[[3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide
XRD 473
AI 3-29832
Hexafluron
Hexaflumuron
OMS 3031
Sonet
Consult
Consult 100EC
Cosult
Dowco 473
Identifiers:
SMILES:
OC(=Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)N=C(O)c1c(F)cccc1F
InChI:
InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
Key Properties
Melting Point
202-205 °C
CAS Common Chemistry
Density
1.70 g/cm³
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 | 461.15 g/mol | CAS Common Chemistry |
| 461.1450000000001 g/mol | RDKit | |
| 459.981616796 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=RGNPBRKPHBKNKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-205 °C | CAS Common Chemistry |
| Name | Hexaflumuron | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.41000000000001 Ų | RDKit |
| LogP | 6.058600000000002 | RDKit |
| Molar Refractivity | 93.28860000000002 | RDKit |
