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Molecule
Novaluron
CAS: 116714-46-6 · C17H9ClF8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116714-46-6
- Molecular Formula
- C17H9ClF8N2O4
- Molecular Mass
- 492.71 g/mol
Identifiers
CAS Registry Number
116714-46-6
SMILES
OC(=Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1)N=C(O)c1c(F)cccc1F
InChI Key
NJPPVKZQTLUDBO-UHFFFAOYSA-N
InChI
InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
Names and Synonyms
- Novaluron Common Name
- Benzamide, N-[[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]amino]carbonyl]-2,6-difluoro- Synonym
- N-[[[3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]amino]carbonyl]-2,6-difluorobenzamide Synonym
- Novaluron Synonym
- Rimon Synonym
- Diamond (insecticide) Synonym
- Pedestal Synonym
- Difluorobenzamide Synonym
- Oscar Super Synonym
- Oscar 10CE Synonym
- Rimon 0.83EC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.71 g/mol | CAS Common Chemistry |
| 492.706 g/mol | RDKit | |
| 492.703 g/mol | chempirical lib | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.66 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)OC(F)(F)F)C(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=NJPPVKZQTLUDBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-179 °C | CAS Common Chemistry |
| Name | Novaluron | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.64000000000001 Ų | RDKit |
| 83.64 Ų | RDKit | |
| LogP | 5.972100000000003 | RDKit |
| 5.9721 | RDKit | |
| Molar Refractivity | 94.31060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 492.01231020800003 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
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100
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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.
External Resources
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MW = 492.71 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
