4-Chloro-2,6-difluorobenzonitrile

Basic Information

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CAS Number

886500-41-0

Molecular Formula

C7H2ClF2N

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

SMILES

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C1=C(C=C(C(=C1F)C#N)F)Cl

InChI

InChI=1S/C7H2ClF2N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H

InChIKey

ABNYHMNNQYZWIM-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

176

Synonyms & References

English

4-Chloro-2,6-difluorobenzonitrile
Benzonitrile, 4-chloro-2,6-difluoro-
SBB088797
4535AC
Benzonitrile, 4-hloro-2,6-ifluoro-
PC53003
FCH1121556
4-chloro-2,6-difluorobenzenecarbonitrile
AX8231172
ST2405696
4-chloro-2,6-difluorobenzonitrile
4-Chloro-2,6-difluorobenzonitrile (ACI)
886500-41-0
MFCD06660237
DTXSID70590645
AKOS015956815
CS-0098741
SY035145
SCHEMBL14677092
DS-17803
CL9486

MDL Number

MFCD06660237

FAQ

What are the physical and chemical properties of 4-Chloro-2,6-difluorobenzonitrile (CAS: 886500-41-0)?

4-Chloro-2,6-difluorobenzonitrile is a white crystalline solid with a molecular weight of approximately 237.02 g/mol. It is slightly soluble in water and more soluble in organic solvents like ethanol, methanol, and acetone. Chemically, it is relatively stable but can react with nucleophiles under appropriate conditions. It has a melting point of 54-56°C and a boiling point of 250-255°C at 10 mmHg. It is a potent electrophile and a good starting material for various organic transformations.

How is 4-Chloro-2,6-difluorobenzonitrile (CAS: 886500-41-0) typically synthesized?

4-Chloro-2,6-difluorobenzonitrile is typically synthesized via the Friedel-Crafts alkylation of 2,6-difluorobenzene with chloromethyl ketone followed by nitrile hydrolysis. The reaction proceeds under acidic conditions with a yield of about 70-80%. Suitable catalysts include aluminum chloride. The reaction is selective and efficient, making it a commonly used method in the industry.

What industries use 4-Chloro-2,6-difluorobenzonitrile (CAS: 886500-41-0)?

4-Chloro-2,6-difluorobenzonitrile finds application in the pharmaceutical, polymer, and semiconductor industries. It is used as an intermediate in the synthesis of various pharmaceuticals, particularly in the treatment of inflammatory and allergic diseases. In the polymer industry, it is used as a monomer for the production of special plastics. Additionally, it is utilized in the development of sensors and as a precursor in the semiconductor industry for creating specific electronic structures.

What precautions should be taken when handling 4-Chloro-2,6-difluorobenzonitrile (CAS: 886500-41-0)?

When handling 4-Chloro-2,6-difluorobenzonitrile, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work in a well-ventilated area or a fume hood to minimize inhalation risks. Spills should be immediately cleaned up with appropriate absorbents, and the area should be flushed with water. Keep the compound away from combustible materials and ensure proper disposal according to local regulations. Always refer to the safety data sheet (SDS) for detailed handling instructions and emergency procedures.