PHENYL-D5-BORONIC ACID
Synonym(s):(Pentadeuterophenyl)boronic acid
- CAS NO.:215527-70-1
- Empirical Formula: C6H7BO2
- Molecular Weight: 121.93
- MDL number: MFCD02093711
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-04-26 17:21:34
What is PHENYL-D5-BORONIC ACID?
The Uses of PHENYL-D5-BORONIC ACID
Phenylboronic Acid-d5 is the isotope labelled analog of Phenylboronic Acid; a compound used in the organic synthesis of various pharmaceutical goods.
Synthesis
A dry three-neck flask equipped with a rubber septum, an addition funnel equipped with a rubber septum, and a condenser was charged under nitrogen with magnesium turnings. To the addition funnel was added D5-bromobenzene (6.5 mL, 62 mmol) (Aldrich) dissolved in a 1:1 mixture of THF/toluene (31 mL). Grignard reagent formation was observed after about after about 1 mL of the contents of the addition funnel had been added to the magnesium turnings. The remaining bromobenzene solution was added dropwise over a period of about 1 h. After the addition was complete the reaction mixture was heated at 70° C. for 1 h. The reaction mixture was cooled to room temperature and added via a canulating needled to an addition funnel on a second three-neck flask containing a solution of triethylborate (B(OEt)3) (10.5 mL, 62 mmol) in toluene (10 mL) maintained at 0° C. The solution of the freshly prepared Grignard reagent was then added dropwise to the solution of triethylborate over a period of 1 h. The cooling bath was then removed and the reaction mixture was allowed to stir at room temperature for 15 h. The reaction mixture was quenched with 10% H2SO4 (30 mL) and stirred at room temperature for 1 h. The layers were separated and the organic layer was dried over Na2SO4. After removal of the solvent, addition of hexane precipitated the product as an off-white solid, which was collected by filtration and dried to afford Phenyl-d5-boronic acid. Its yield: 3.50 g, 45%.
Properties of PHENYL-D5-BORONIC ACID
Melting point: | 217-220 °C(lit.) |
solubility | Chloroform (Slightly), DMSO |
color | White |
Stability: | Hygroscopic |
InChI | InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H |
CAS DataBase Reference | 215527-70-1 |
Safety information for PHENYL-D5-BORONIC ACID
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
Precautionary Statement Codes |
P280:Wear protective gloves/protective clothing/eye protection/face protection. P321:Specific treatment (see … on this label). |
Computed Descriptors for PHENYL-D5-BORONIC ACID
InChIKey | HXITXNWTGFUOAU-RALIUCGRSA-N |
SMILES | B(C1C([H])=C([H])C([H])=C([H])C=1[H])(O)O |
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