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Theta-Cypermethrin
CAS: 71697-59-1 | C22H19Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71697-59-1
Molecular Formula:
C22H19Cl2NO3
Molecular Mass:
416.30 g/mol
Names and Synonyms:
Theta-Cypermethrin
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (R)-cyano(3-phenoxyphenyl)methyl ester, (1S,3R)-rel-
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester, [1α(S*),3β]-(±)-
NRDC 159
Transmix
Theta-cypermethrin
Identifiers:
SMILES:
CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChI:
InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/s2
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 | 416.30 g/mol | CAS Common Chemistry |
| 416.30400000000014 g/mol | RDKit | |
| 415.074198828 g/mol | RDKit | |
| Canonical SMILES | N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2 | CAS Common Chemistry |
| InChI | InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=KAATUXNTWXVJKI-AXPCPNSHNA-N | CAS Common Chemistry |
| Name | Theta-cypermethrin | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 |
| LogP | 6.177980000000004 | RDKit |
| Molar Refractivity | 107.95400000000001 | RDKit |
