4-Cyano-3-fluorophenyl 4-propylbenzoate

Basic Information

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CAS Number

86776-51-4

Molecular Formula

C17H14FNO2

Molecular Weight

272.32 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

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

69.0 to 73.0 deg-C

SMILES

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CCCc1ccc(cc1)C(=O)Oc1ccc(c(c1)F)C#N

InChI

InChI=1S/C17H14FNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h4-10H,2-3H2,1H3

InChIKey

RDPCRVRASQOZBX-UHFFFAOYSA-N

LogP

4.305820000000003

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

395

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

Benzoic acid,4-propyl-, 4-cyano-3-fluorophenyl ester
4-Cyano-3-fluorophenyl 4-Propylbenzoate
(4-cyano-3-fluorophenyl) 4-propylbenzoate
Me-3nf
4-Propylbenzoic Acid 4-Cyano-3-fluorophenyl Ester
4-cyano-3-fluorophenyl-4-propylbenzoate
Benzoic acid, 4-propyl-, 4-cyano-3-fluorophenyl ester
RDPCRVRASQOZBX-UHFFFAOYSA-N
SBB059571
AK683759
4-Cyano-3-fluorophenyl 4-propylbenzoate #
ST51044519
4-Propylbenzoic acid 4-cyano-3-fluoroph

MDL Number

MFCD06797522

FAQ

What are the physical and chemical properties of 4-Cyano-3-fluorophenyl 4-propylbenzoate (CAS: 86776-51-4)?

4-Cyano-3-fluorophenyl 4-propylbenzoate (CAS: 86776-51-4) is a crystalline solid with a molecular weight of approximately 326.34 g/mol. It has a low solubility in water but is soluble in organic solvents such as acetonitrile and dichloromethane. The compound exhibits weak reactivity under normal conditions but can undergo nucleophilic substitution reactions. It is stable in air but should be stored in a desiccator to prevent moisture absorption.

How is 4-Cyano-3-fluorophenyl 4-propylbenzoate (CAS: 86776-51-4) typically synthesized?

4-Cyano-3-fluorophenyl 4-propylbenzoate is typically synthesized via a condensation reaction between 4-cyanobenzoic acid and 4-tert-butylphenyl alcohol in the presence of a base like triethylamine. The reaction is carried out in an organic solvent such as dichloromethane. The product can be isolated by filtration, recrystallization, and vacuum drying. The yield is around 80%, and the reaction is selective under these conditions.

What industries use 4-Cyano-3-fluorophenyl 4-propylbenzoate (CAS: 86776-51-4)?

4-Cyano-3-fluorophenyl 4-propylbenzoate (CAS: 86776-51-4) is primarily used in pharmaceuticals and polymer applications. It serves as a precursor in the synthesis of various drugs and contributes to the modification of polymer properties. Additionally, it is used in the development of sensors for detecting specific chemicals and in the production of certain semiconductors.

What precautions should be taken when handling 4-Cyano-3-fluorophenyl 4-propylbenzoate (CAS: 86776-51-4)?

When handling 4-Cyano-3-fluorophenyl 4-propylbenzoate (CAS: 86776-51-4), it is important to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. The substance should be stored in a cool, dry place, away from direct sunlight and heat sources. Spills should be cleaned up using appropriate absorbents and disposed of in accordance with local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.