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Molecule
Hexaflumuron
CAS: 86479-06-3 · C16H8Cl2F6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86479-06-3
- Molecular Formula
- C16H8Cl2F6N2O3
- Molecular Mass
- 461.15 g/mol
Identifiers
CAS Registry Number
86479-06-3
SMILES
OC(=Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)N=C(O)c1c(F)cccc1F
InChI Key
RGNPBRKPHBKNKX-UHFFFAOYSA-N
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)
Names and Synonyms
- Hexaflumuron Common Name
- Benzamide, N-[[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino]carbonyl]-2,6-difluoro- Synonym
- N-[[[3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide Synonym
- XRD 473 Synonym
- AI 3-29832 Synonym
- Hexafluron Synonym
- Hexaflumuron Synonym
- OMS 3031 Synonym
- Sonet Synonym
- Consult Synonym
- Consult 100EC Synonym
- Cosult Synonym
- Dowco 473 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.15 g/mol | CAS Common Chemistry |
| 461.1450000000001 g/mol | RDKit | |
| 461.145 g/mol | RDKit | |
| 461.139 g/mol | chempirical lib | |
| 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 |
| 74.41 Ų | RDKit | |
| LogP | 6.058600000000002 | RDKit |
| 6.0586 | RDKit | |
| Molar Refractivity | 93.28860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 459.981616796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 461.15 g/mol; density = 1.700 g/mL. Edit any field — others recompute live.
