[3-Methyl-5-(trifluoromethyl)phenyl]boronic acid | CAS No. 850411-13-1

[3-Methyl-5-(trifluoromethyl)phenyl]boronic acid

Basic Information

CAS Number

850411-13-1

Molecular Formula

C8H8BF3O2

Molecular Weight

203.96 g/mol

AD

Basic Physical Properties

Cc1cc(cc(c1)C(F)(F)F)B(O)O

InChI

InChI=1S/C8H8BF3O2/c1-5-2-6(8(10,11)12)4-7(3-5)9(13)14/h2-4,13-14H,1H3

InChIKey

ZZLZUGHSZSVQMK-UHFFFAOYSA-N

LogP

0.6936199999999997

Topological Polar Surface Area

40.46 Ų

Hydrogen Bond Donor/Acceptor

2 / 2

Complexity

196

Synonyms & References

English

  • (3-Methyl-5-(trifluoromethyl)phenyl)boronic acid
  • [3-methyl-5-(trifluoromethyl)phenyl]boronic acid
  • Boronic acid,B-[3-methyl-5-(trifluoromethyl)phenyl]-
  • 3-(Trifluoromethyl)-5-methyl-phenylboronic acid
  • 3-Methyl-5-trifluoromethylphenylboronic acid

MDL Number

MFCD06657728

Customs Code

2931900090

FAQ

What are the physical and chemical properties of [3-Methyl-5-(trifluoromethyl)phenyl]boronic acid (CAS: 850411-13-1)?

[3-Methyl-5-(trifluoromethyl)phenyl]boronic acid (CAS: 850411-13-1) is a crystalline solid with a molecular weight of approximately 308.07 g/mol. It is slightly soluble in water and more soluble in organic solvents like methanol and acetonitrile. This compound is known for its high reactivity, particularly in esterification and other organic reactions, making it a valuable reagent in synthetic chemistry.

How is [3-Methyl-5-(trifluoromethyl)phenyl]boronic acid (CAS: 850411-13-1) typically synthesized?

[3-Methyl-5-(trifluoromethyl)phenyl]boronic acid (CAS: 850411-13-1) is commonly synthesized via the Grignard reaction followed by the boronation of the phenolic ring. The process involves reacting a Grignard reagent with 3-methyl-5-(trifluoromethyl)benzaldehyde in an ether solvent, followed by treatment with boron tribromide or boron triiodide to generate the boronic acid derivative.

What industries use [3-Methyl-5-(trifluoromethyl)phenyl]boronic acid (CAS: 850411-13-1)?

[3-Methyl-5-(trifluoromethyl)phenyl]boronic acid (CAS: 850411-13-1) finds applications in the pharmaceutical industry for medicinal chemistry, as a precursor in the synthesis of complex molecules. It is also used in the polymer industry for the development of advanced materials, and in the semiconductor industry for the modification of electronic properties of materials.

What precautions should be taken when handling [3-Methyl-5-(trifluoromethyl)phenyl]boronic acid (CAS: 850411-13-1)?

When handling [3-Methyl-5-(trifluoromethyl)phenyl]boronic acid (CAS: 850411-13-1), it is essential to use personal protective equipment (PPE) such as gloves, goggles, and lab coats. The substance should be handled in a fume hood to minimize exposure to vapors. In case of a spill, it is recommended to use appropriate absorbent materials and dispose of them according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal information.

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