RARECHEM AH PB 0095
4-Trifluoromethylphenylboronic acid
CAS: 128796-39-4
Molecular Formula: C7H6BF3O2
RARECHEM AH PB 0095 - Names and Identifiers
RARECHEM AH PB 0095 - Physico-chemical Properties
| Molecular Formula | C7H6BF3O2 |
| Molar Mass | 189.93 |
| Density | 1.36±0.1 g/cm3(Predicted) |
| Melting Point | 245-250°C(lit.) |
| Boling Point | 258.6±50.0 °C(Predicted) |
| Flash Point | 110.2°C |
| Water Solubility | Soluble in DMSO, not in water |
| Vapor Presure | 0.00696mmHg at 25°C |
| Appearance | White powder |
| Color | White |
| BRN | 3544189 |
| pKa | 7.82±0.10(Predicted) |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Refractive Index | 1.461 |
| MDL | MFCD00151855 |
RARECHEM AH PB 0095 - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R22 - Harmful if swallowed |
| Safety Description | S37/39 - Wear suitable gloves and eye/face protection S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| WGK Germany | 3 |
| HS Code | 29319090 |
| Hazard Class | IRRITANT |
RARECHEM AH PB 0095 - Reference Information
| preparation | step 1 synthesis of 4-hydroxymethylphenylboronic acid pinacol ester 10.02g of 4-bromomethylbenzoate, 13.00g of pinacol diboron, 1.28g of potassium acetate,[1,1 '-bis (diphenylphosphine) ferrocene] palladium dichloride 0.095g is put into a 100 ml three-mouth bottle, vacuumed and filled with nitrogen. Add 30 ml dioxane in nitrogen atmosphere and react at 100 ℃ for 12 hours. After cooling to room temperature, add 50 ml of ethyl acetate and 50 ml of water to separate the organic layer, wash twice in turn with water, wash once with salt water, and dry with anhydrous magnesium sulfate. After filtration, the solvent was concentrated and removed. The residue was separated by column chromatography. The leaching agent (EtOAc: Hexane = 1: 50,v/v) obtained white solid was 4-hydroxymethylphenylborate pinacol ester with 92% yield. The second step of the synthesis of 4-hydroxymethylphenylboronic acid Weigh 1.12 grams of the product obtained in the first step and dissolve it into 30 milliliters of carbon tetrachloride, then add 0.81 grams of N-bromosuccinimide and 0.036 grams of azobisisobutyronitrile, heat and reflux for 4 hours, after cooling to room temperature, the reaction solution is washed twice in turn with water, once with salt water, and dried with anhydrous magnesium sulfate. After filtration, the solvent is removed under reduced pressure, and the obtained crude product is dissolved in 50 ml of ether, and the ether phase is extracted 3 times with 15% potassium hydroxide, and the obtained aqueous phase is combined. In the ice bath, the pH of the water phase is adjusted to 1 with hydrochloric acid under magnetic stirring, the white precipitate is precipitated, the obtained white solid is collected, washed with an appropriate amount of chloroform, and the white solid is obtained by vacuum drying, which is 4-hydroxymethylphenylboronic acid 0.45g, and the yield is 62%. |
| use | direct cross-coupling reaction with allyl alcohol; used for N-arylation reaction of imidazole and amine exchanged with copper calcium fluorophosphate; It can also be used for microwave-promoted cross-coupling reaction with acid chloride to generate aryl ketone |
Last Update：2024-04-10 22:29:15
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