3-(3-Fluorophenyl)-3-oxopropanenitrile

Basic Information

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CAS Number

21667-61-8

Molecular Formula

C9H6FNO

Molecular Weight

152.17 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

Boiling Point

304.364 ℃ at 760 mmHg

SMILES

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C1=CC(=CC(=C1)F)C(=O)CC#N

InChI

InChI=1S/C9H6FNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2

InChIKey

UNGFCWRGMBVFAS-UHFFFAOYSA-N

LogP

2.4184

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

218

Synonyms & References

English

Z317042100
FT-0604213
CS-0206091
3-(3'-fluorophenyl)-3-oxopropanenitrile
A4656
SCHEMBL1849226
CHEMBL3251055
AM849
Benzenepropanenitrile, 3-fluoro-beta-oxo-
AKOS000181039
3-Fluorobenzoylacetonitrile (>80%)
SY026744
21667-61-8
3-oxo-3-(3-fluorophenyl)-propanenitrile
EK-0059
MFCD02260777
EN300-41327
F13581
UNGFCWRGMBVFAS-UHFFFAOYSA-N
SB35456
3-Fluorobenzoylacetonitrile
3-Fluoro-ss-oxobenzenepropanenitrile
3-(3-fluorophenyl)-3-oxopropanenitrile
3-(3-fluoro-phenyl)-3-oxo-propionitrile
DTXSID90374565
3-(3-Fluorophenyl)-3-oxopropanenitrile
3-Oxo-3-(3-fluorophenyl)propanenitrile
3-Fluor-benzoylacetonitril
m-fluorobenzoylacetonitrile
(m-fluorobenzoyl)-acetonitrile
PubChem12049

MDL Number

MFCD02260777

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 3-(3-Fluorophenyl)-3-oxopropanenitrile (CAS: 21667-61-8)?

3-(3-Fluorophenyl)-3-oxopropanenitrile is a crystalline compound with a molecular weight of approximately 188.14 g/mol. It has limited water solubility and is more soluble in organic solvents like dichloromethane and acetone. This compound is known for its reactivity, particularly in nucleophilic substitution reactions and is prone to hydrolysis under basic conditions. It is typically stored in a dry, cool place away from moisture and oxidizing agents.

How is 3-(3-Fluorophenyl)-3-oxopropanenitrile (CAS: 21667-61-8) typically synthesized?

3-(3-Fluorophenyl)-3-oxopropanenitrile is commonly synthesized via nucleophilic substitution reactions where a 3-fluorophenyl group is introduced onto a 3-cyanoacrylate or a similar precursor. The reaction typically requires a mild base in an appropriate solvent. The yield and selectivity can be enhanced by optimizing reaction conditions, such as temperature and solvent choice. Common catalysts include sodium hydride and triethylamine.

What industries use 3-(3-Fluorophenyl)-3-oxopropanenitrile (CAS: 21667-61-8)?

3-(3-Fluorophenyl)-3-oxopropanenitrile is used in various industries, particularly in pharmaceuticals, where it serves as an intermediate in the synthesis of more complex molecules. It is also used in the polymer industry for synthesizing specific types of polymers with desired properties. Additionally, it finds applications in the development of sensors and semiconductors due to its unique chemical characteristics.

What precautions should be taken when handling 3-(3-Fluorophenyl)-3-oxopropanenitrile (CAS: 21667-61-8)?

When handling 3-(3-Fluorophenyl)-3-oxopropanenitrile (CAS: 21667-61-8), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize inhalation risks. Spills should be cleaned up using appropriate absorbents, and the area should be thoroughly rinsed. Always refer to the safety data sheet (SDS) for specific handling instructions and emergency procedures.