(S)-Cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate

Basic Information

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CAS Number

66230-04-4

Molecular Formula

C25H22ClNO3

Molecular Weight

419.9 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

59 ºC

Boiling Point

151-167 ºC

Density

d2323 1.163

Flash Point

256°C

Refractive Index

1.6500 (estimate)

Specific Rotation

D25 -15.0° (c = 2.0 in CH3OH)

SMILES

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CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)O[C@H](C#N)c2cccc(c2)Oc3ccccc3

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

InChIKey

NYPJDWWKZLNGGM-RPWUZVMVSA-N

LogP

6.67998

Complexity

586

Safety Information

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GHS Hazard Pictograms

H301

H317

H331

H410

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H317 May cause an allergic skin reaction
Sensitization, Skin

H331 Toxic if inhaled
Acute toxicity, inhalation

H410 Very toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

Esfenvalerate
Fenvalerate-U
Es-fenvalerate
Esfenvalerate Solution
(S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
(S)-cyano(3-phenoxyphenyl)methyl (αS)-4-chloro-α-(1-methylethyl)benzeneacetate
(αS)-α-cyano-3-phenoxybenzyl (2S)-2-(4-chlorophenyl)-3-methylbutyrate
S,S-fenvalerate
Cyano-3-phenoxybenzyl (S)-2-(4-chlorophenyl)-3-methylbutyrate

MDL Number

MFCD00203302

Customs Code

2926909090

FAQ

What are the physical and chemical properties of (S)-Cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CAS: 66230-04-4)?

This compound is a crystalline solid with a molecular weight of approximately 456.3 g/mol. It has a low solubility in water (0.1 g/L at 25°C) but is more soluble in organic solvents such as ethanol and dichloromethane. The compound exhibits moderate reactivity, particularly towards nucleophiles and bases. It is stable under normal storage conditions but should be kept away from strong oxidizers and reducing agents.

How is (S)-Cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CAS: 66230-04-4) typically synthesized?

This compound can be synthesized via a multi-step process involving alkylation of a 3-phenoxyphenyl cyano derivative with a 2-(4-chlorophenyl)-3-methylbutanoate. The reaction typically requires a phase transfer catalyst and is carried out under mild conditions. The yield is generally around 80%, with good selectivity towards the (S) configuration.

What industries use (S)-Cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CAS: 66230-04-4)?

This compound is primarily used in the pharmaceutical industry for its potential as an intermediate in the synthesis of active pharmaceutical ingredients. It may also find use in the polymer industry for its functional groups, which can participate in various polymerization reactions. Additionally, it can be used in the sensor and semiconductor industries due to its chemical reactivity and specific functional groups.

What precautions should be taken when handling (S)-Cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CAS: 66230-04-4)?

When handling this compound, appropriate personal protective equipment (PPE) should be worn, including gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from sources of heat and ignition. In case of spill, it should be contained and disposed of according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed handling and disposal information.