4-Chloro-3-(trifluoromethoxy)benzonitrile

Basic Information

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CAS Number

886501-50-4

Molecular Formula

C8H3ClF3NO

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

36-38℃

Boiling Point

206.8±40.0℃ (760 Torr)

Density

1.47±0.1 g/cm3 (20 ºC 760 Torr)

Flash Point

78.9±27.3℃

SMILES

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C1=CC(=C(C=C1C#N)OC(F)(F)F)Cl

InChI

InChI=1S/C8H3ClF3NO/c9-6-2-1-5(4-13)3-7(6)14-8(10,11)12/h1-3H

InChIKey

ODWSOYAYOGSZIG-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

247

Safety Information

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Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

4-CHLORO-3-TRIFLUOROMETHOXYBENZONITRILE
AKOS015919622
DS-15657
4-Chloro-3-(trifluoromethoxy)benzonitrile
886501-50-4
A861591
MFCD06660261
ODWSOYAYOGSZIG-UHFFFAOYSA-N
DTXSID00590658
CS-W013131
CL8211
SCHEMBL352769
WT2104
4540AC
SBB096193
TRA0063143
FCH1325768
PC303080
AX8215922
ST24023476
4-chloro-3-(trifluoromethoxy)benzenecarbonitrile
4-chloro-3-(trifluoromethoxy)benzonitrile

MDL Number

MFCD06660261

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 4-Chloro-3-(trifluoromethoxy)benzonitrile (CAS: 886501-50-4)?

4-Chloro-3-(trifluoromethoxy)benzonitrile (CAS: 886501-50-4) is a white to off-white crystalline solid with a molecular weight of approximately 315.03 g/mol. It has a low solubility in water but is more soluble in organic solvents. The compound is known for its high reactivity, particularly towards nucleophiles and electrophiles due to the presence of the trifluoromethoxy and chlorine substituents.

How is 4-Chloro-3-(trifluoromethoxy)benzonitrile (CAS: 886501-50-4) typically synthesized?

4-Chloro-3-(trifluoromethoxy)benzonitrile (CAS: 886501-50-4) can be synthesized through a multistep process involving the bromination of 3-(trifluoromethoxy)benzonitrile followed by displacement with sodium chloride. The reaction is typically performed under an inert atmosphere using a catalytic amount of a base such as potassium carbonate and a suitable solvent like NMP (N-Methyl-2-pyrrolidone). The yield can range from 75% to 90%, depending on the purity of the starting materials and the reaction conditions.

What industries use 4-Chloro-3-(trifluoromethoxy)benzonitrile (CAS: 886501-50-4)?

4-Chloro-3-(trifluoromethoxy)benzonitrile (CAS: 886501-50-4) is primarily used in the pharmaceutical industry for the synthesis of certain drugs. It also finds applications in the polymer industry, where it can be used as a monomer or as a comonomer in the production of specific polymers. Additionally, it is utilized in the development of sensors and as an intermediate in the electronics industry due to its unique chemical properties.

What precautions should be taken when handling 4-Chloro-3-(trifluoromethoxy)benzonitrile (CAS: 886501-50-4)?

When handling 4-Chloro-3-(trifluoromethoxy)benzonitrile (CAS: 886501-50-4), it is crucial to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a laboratory coat. Work should be conducted in a fume hood to minimize exposure. Spills should be cleaned up immediately using appropriate absorbents, and the area should be well-ventilated. Emergency procedures should be followed, and the Material Safety Data Sheet (MSDS) should be readily available for reference. Handling this compound requires careful attention to safety due to its reactivity and potential irritant properties.