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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
Names and Synonyms:
Esfenvalerate
Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-, (S)-cyano(3-phenoxyphenyl)methyl ester, (αS)-
Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester, [S-(R*,R*)]-
Fenvalerate α
(S)-α-Cyano-3-phenoxybenzyl (S)-2-(4-chlorophenyl)isovalerate
S 5602Aα
Esfenvalerate
Fenvalerate Aα
Aα
OMS 3023
Sumicidin Aα
Sumi-alpha
S 1844
Sumi-alfa
Asana
(S,S)-Fenvalerate
Asana XL
Sumidan
α-Sum
1S,1′S-Fenvalerate
Sumi-Gold
Soumi Gold
Identifiers:
SMILES:
CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
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
Key Properties
Boiling Point
151-167 °C
CAS Common Chemistry
Melting Point
59-60.2 °C
CAS Common Chemistry
Density
1.18 g/cm³
CAS Common Chemistry
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 | 419.91 g/mol | CAS Common Chemistry |
| 419.908 g/mol | RDKit | |
| 419.128821244 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.175 g/cm3 @ Temp: 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 |
| LogP | 6.679980000000006 | RDKit |
| Molar Refractivity | 116.43500000000004 | RDKit |
