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331834-13-0

331834-13-0 Structure

331834-13-0 Structure
IdentificationMore
[Name]

BENZOFURAN-5-BORONIC ACID
[CAS]

331834-13-0
[Synonyms]

AKOS BRN-0183
BENZOFURAN-5-BORONIC ACID
(4)BENZOFURAN-5-BORONIC ACID
[Molecular Formula]

C8H7BO3
[MDL Number]

MFCD04038999
[Molecular Weight]

161.95
[MOL File]

331834-13-0.mol
Chemical PropertiesBack Directory
[Boiling point ]

340.4±34.0 °C(Predicted)
[density ]

1.31±0.1 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[form ]

solid
[pka]

8.25±0.30(Predicted)
[color ]

White to off-white
[InChI]

InChI=1S/C8H7BO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5,10-11H
[InChIKey]

WYXQQAYIAJRORT-UHFFFAOYSA-N
[SMILES]

B(C1=CC=C2OC=CC2=C1)(O)O
[CAS DataBase Reference]

331834-13-0(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P271-P280
[Hazard Codes ]

C
[Hazard Note ]

Corrosive
[HS Code ]

2932990090
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Hydrochloric acid-->Ethyl acetate-->Tetrahydrofuran-->N,N-Dimethylformamide-->Petroleum ether-->Toluene-->Potassium carbonate-->Magnesium sulfate-->Sodium bicarbonate-->n-Butyllithium-->Nitrogen-->polyphosphoric acid-->Potassium iodide-->Chlorobenzene-->Trimethyl borate-->Cyclopentanone-->4-Bromophenol-->Bromoacetaldehyde diethyl acetal-->Tributyl borate-->Bromoacetaldehyde dimethyl acetal-->sec-Butyllithium
Spectrum DetailBack Directory
[Spectrum Detail]

BENZOFURAN-5-BORONIC ACID(331834-13-0)1HNMR
Hazard InformationBack Directory
[Synthesis]

5-Bromo-1-benzofuran

23145-07-5

Trimethyl borate

121-43-7

BENZOFURAN-5-BORONIC ACID

331834-13-0

The general procedure for the synthesis of benzo[b]furan-5-boronic acid from 5-bromobenzo[b]furan and trimethyl borate is as follows: 1. a hexane solution of n-butyllithium (1.5 M; 3.72 ml, 5.6 mmol) was slowly added dropwise to a solution of tetrahydrofuran (10 ml) of 5-bromobenzo[b]furan (1.0 g, 5.0 mmol) under argon protection, keeping the reaction temperature at -60°C. 2. stirring was continued at the same temperature for 30 min. 3. trimethyl borate (0.69 ml, 6.0 mmol) was added to the reaction system, followed by slow warming of the reaction mixture to room temperature over a period of 4 hours. 4. Water (5 ml) was added to the reaction mixture and cooled to 5 °C, followed by distillation under reduced pressure to remove the tetrahydrofuran. 5. The pH was adjusted to 1 by adding 1N hydrochloric acid to the residue and then extracted with ethyl acetate. 6. The organic layer was washed with brine, dried and the solvent was removed by distillation. 7. The residue was ground with hexane/ether mixture, filtered and dried to give benzo[b]furan-5-boronic acid (551 mg) in light brown solid form.

[References]

[1] Patent: EP2959918, 2015, A1. Location in patent: Paragraph 0089
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