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HomeProduct name list4-PHENOXYPHENYLBORONIC ACID

4-PHENOXYPHENYLBORONIC ACID

  • CAS NO.:51067-38-0
  • Empirical Formula: C12H11BO3
  • Molecular Weight: 214.02
  • MDL number: MFCD00093312
  • EINECS: 251-228-4
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-08-21 22:41:43
4-PHENOXYPHENYLBORONIC ACID Structural

What is 4-PHENOXYPHENYLBORONIC ACID?

Chemical properties

white to off-white powder and chunk

The Uses of 4-PHENOXYPHENYLBORONIC ACID

4-Phenoxyphenylboronic acid can be used as a reactant:

  • In the Suzuki-Miyaura coupling reaction to synthesize aryl derivatives via C-C bond formation by reacting with different aryl halides over a palladium catalyst.
  • To prepare 1-phenoxy-4-(trifluoromethyl)benzene via oxidative trifluoromethylation using Chan-Lam-type reaction conditions.
  • To synthesize evobrutinib, a potent Bruton′s tyrosine kinase (BTK) inhibitor.

The Uses of 4-PHENOXYPHENYLBORONIC ACID

suzuki reaction

The Uses of 4-PHENOXYPHENYLBORONIC ACID

4-Phenoxybenzeneboronic Acid is an intermediate used to prepare biphenyl derivatives of nitotrifluoromethoxybenzyloxydihydroimidazooxazines with antitubercular activity. It is also used in the synthesis of pyrrolo pyrimidines as potent inhibitors of Lck kinase.

Synthesis

4-Bromodiphenyl ether (100 g, 0.402 mol)Was dissolved in anhydrous THF (800 mL)Under nitrogen protection,Cooled to -78 ° C,N-butyllithium (n-BuLi) (177 mL, 0.442 mol)The temperature is kept below -65 ° C,After stirring for 1 h,Continue to maintain the temperature -60 ,Triisopropyl borate (90 g, 0.482 mol) was added dropwise,Slowly rose to 0 ° C, stir for 3 h.Water (300 mL) was added under ice bath overnight. The reaction solution was concentrated to remove the organic phase,With 12N concentrated hydrochloric acid pH adjusted to 1 ~ 2,Precipitation of solids,Filtration and drying gave 4-phenoxyphenylboronic acid (77 g, yield 90%).

Properties of 4-PHENOXYPHENYLBORONIC ACID

Melting point: 141-145 °C(lit.)
Boiling point: 377.0±44.0 °C(Predicted)
Density  1.23±0.1 g/cm3(Predicted)
storage temp.  Keep in dark place,Sealed in dry,Room Temperature
solubility  soluble in Methanol
form  Crystalline Powder
pka 8.76±0.10(Predicted)
color  White to beige
InChI InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
CAS DataBase Reference 51067-38-0(CAS DataBase Reference)

Safety information for 4-PHENOXYPHENYLBORONIC ACID

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P405:Store locked up.

Computed Descriptors for 4-PHENOXYPHENYLBORONIC ACID

InChIKey KFXUHRXGLWUOJT-UHFFFAOYSA-N
SMILES B(C1=CC=C(OC2=CC=CC=C2)C=C1)(O)O

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