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Molecule
Esfenvalerate
CAS: 66230-04-4 · C25H22ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66230-04-4
- Molecular Formula
- C25H22ClNO3
- Molecular Mass
- 419.91 g/mol
Identifiers
CAS Registry Number
66230-04-4
SMILES
CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChI Key
NYPJDWWKZLNGGM-RPWUZVMVSA-N
InChI
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1
Names and Synonyms
- Esfenvalerate Synonym
- Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-, (S)-cyano(3-phenoxyphenyl)methyl ester, (αS)- Synonym
- Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester, [S-(R*,R*)]- Synonym
- Fenvalerate α Synonym
- (S)-α-Cyano-3-phenoxybenzyl (S)-2-(4-chlorophenyl)isovalerate Synonym
- S 5602Aα Synonym
- Esfenvalerate Synonym
- Fenvalerate Aα Synonym
- Aα Synonym
- OMS 3023 Synonym
- Sumicidin Aα Synonym
- Sumi-alpha Synonym
- S 1844 Synonym
- Sumi-alfa Synonym
- Asana Synonym
- (S,S)-Fenvalerate Synonym
- Asana XL Synonym
- Sumidan Synonym
- α-Sum Synonym
- 1S,1′S-Fenvalerate Synonym
- Sumi-Gold Synonym
- Soumi Gold Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.91 g/mol | CAS Common Chemistry |
| 419.908 g/mol | RDKit | |
| 419.905 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.175 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Esfenvalerate | CAS Common Chemistry |
| Boiling Point | 151-167 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NYPJDWWKZLNGGM-RPWUZVMVSA-N | CAS Common Chemistry |
| Melting Point | 59-60.2 °C | CAS Common Chemistry |
| Name | Esfenvalerate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.32000000000001 Ų | RDKit |
| 59.32 Ų | RDKit | |
| LogP | 6.679980000000006 | RDKit |
| 6.68 | RDKit | |
| Molar Refractivity | 116.43500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 419.128821244 g/mol | RDKit |
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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20
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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 = 419.91 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
