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Molecule
Cyhalothrin
CAS: 68085-85-8 · C23H19ClF3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68085-85-8
- Molecular Formula
- C23H19ClF3NO3
- Molecular Mass
- 449.86 g/mol
Identifiers
CAS Registry Number
68085-85-8
SMILES
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChI Key
ZXQYGBMAQZUVMI-UHFFFAOYSA-N
InChI
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
Names and Synonyms
- Cyhalothrin Common Name
- Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propen-1-yl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester Synonym
- Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester Synonym
- Cyhalothrin Synonym
- ICI-PP 563 Synonym
- PP 563 Synonym
- Grenade Synonym
- Saber Synonym
- α-Cyano-3-phenoxybenzyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylate Synonym
- Clocythrin Synonym
- Gongfu Synonym
- Coopertix Synonym
- α-Cyhalothrin Synonym
- Cyhalothrin-tea saponin mixt. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.86 g/mol | CAS Common Chemistry |
| 449.8560000000001 g/mol | RDKit | |
| 449.856 g/mol | RDKit | |
| 449.853 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.25 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC(OC(=O)C1C(C=C(Cl)C(F)(F)F)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXQYGBMAQZUVMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <10 °C | CAS Common Chemistry |
| Name | Cyhalothrin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.32000000000001 Ų | RDKit |
| 59.32 Ų | RDKit | |
| LogP | 6.543980000000005 | RDKit |
| 6.544 | RDKit | |
| Molar Refractivity | 108.156 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 449.100555808 g/mol | RDKit |
| Boiling Point | 187-190 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 449.86 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
