4-(Bromomethyl)benzeneboronic acid pinacol ester
Synonym(s):2-(4-Bromomethyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane
- CAS NO.：138500-85-3
- Empirical Formula: C13H18BBrO2
- Molecular Weight: 297
- MDL number: MFCD02179493
- EINECS: 679-122-7
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-05-14 11:12:52
What is 4-(Bromomethyl)benzeneboronic acid pinacol ester?
Chemical properties
White powder
The Uses of 4-(Bromomethyl)benzeneboronic acid pinacol ester
2-[4-(Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is used in the synthesis of metalloproteinase-13 inhibitors in the treatment of osteoarthritis.
Synthesis
Pinacol p-tolueneborate (10.91g, 50.0mmol), bromosuccinimide (NBS, 9.91g, 55.0mmol), and azobisisobutyronitrile (AIBN, 0.44g, 2.0mmol) were dissolved in dry of carbon tetrachloride (CCl4, 200 mL), stirred at reflux for 14 hours. The mixture was filtered, the solvent was evaporated, and the mixture was dissolved in ethyl acetate (200 mL). Wash once with distilled water (100 mL) and saturated sodium chloride aqueous solution (100 mL), dry with anhydrous sodium sulfate, and rotary evaporate. Finally, use petroleum ether as the eluent for column chromatography separation to obtain 4-(Bromomethyl)benzeneboronic acid pinacol ester (11.30g, yield 76.1%).
Properties of 4-(Bromomethyl)benzeneboronic acid pinacol ester
| Melting point: | 85-89 °C |
| Boiling point: | 351.2±25.0 °C(Predicted) |
| Density | 1.26±0.1 g/cm3(Predicted) |
| storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
| solubility | soluble in Toluene |
| form | powder |
| color | white to off-white |
| BRN | 7921808 |
| InChI | InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,9H2,1-4H3 |
| CAS DataBase Reference | 138500-85-3(CAS DataBase Reference) |
Safety information for 4-(Bromomethyl)benzeneboronic acid pinacol ester
| Signal word | Warning |
| Pictogram(s) |
 Corrosion Corrosives GHS05  Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H314:Skin corrosion/irritation H315:Skin corrosion/irritation H318:Serious eye damage/eye irritation H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P330+P331:IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. 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-(Bromomethyl)benzeneboronic acid pinacol ester
| InChIKey | CBUOGMOTDGNEAW-UHFFFAOYSA-N |
| SMILES | O1C(C)(C)C(C)(C)OB1C1=CC=C(CBr)C=C1 |
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