4-Tolyboronic Acid
4-Methylbenzeneboronic acid
CAS: 5720-05-8;917814-66-5
Molecular Formula: C7H9BO2
4-Tolyboronic Acid - Names and Identifiers
| Name | 4-Methylbenzeneboronic acid |
| Synonyms | AKOS BRN-0019 4-Tolyboronic Acid 4-Tolylboronic Acid P-Tolylboronic Acid TOLUENE-4-BORONIC ACID Boronic acid, p-tolyl- 4-METHYLPHENYLBORIC ACID 4-Methylphenylboric Acid p-methylbenzeneboronicacid 4-METHYLPHENYLBORONIC ACID 4-Methylphenylboronic Acid P-Methylphenylboronic Acid 4-METHYLBENZENEBORONIC ACID 4-Methylbenzeneboronic acid (4-methylphenyl)-boronicaci (4-Methylphenyl)Boronic Acid Boronic acid, (4-methylphenyl)- (1R)-N-Methyl-1-Phenylethanamine |
| CAS | 5720-05-8 917814-66-5 |
| EINECS | 611-480-1 |
| InChI | InChI=1/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m1/s1 |
| InChIKey | BIWQNIMLAISTBV-UHFFFAOYSA-N |
4-Tolyboronic Acid - Physico-chemical Properties
| Molecular Formula | C7H9BO2 |
| Molar Mass | 135.96 |
| Density | 1.10±0.1 g/cm3(Predicted) |
| Melting Point | 256-263°C(lit.) |
| Boling Point | 275.2±33.0 °C(Predicted) |
| Flash Point | 61.6°C |
| Water Solubility | It is soluble in water. |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| Vapor Presure | 0.976mmHg at 25°C |
| Appearance | White powder |
| Color | Off-white |
| BRN | 2935970 |
| pKa | 8.84±0.10(Predicted) |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Refractive Index | 1.505 |
| MDL | MFCD00039138 |
4-Tolyboronic Acid - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S37/39 - Wear suitable gloves and eye/face protection |
| WGK Germany | 3 |
| RTECS | XS7400000 |
| HS Code | 29319090 |
| Hazard Class | IRRITANT |
4-Tolyboronic Acid - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| Application | 4-toluene boronic acid is a carboxylic acid derivative, which can be used for suzuki reaction. |
| synthesis method | 4-methylboronic acid is generally accomplished by the intermediate compound 4-bromo-2, 6-difluorotoluene, the main synthesis steps are as follows: using 4-bromo-2, 6-difluorobenzyl alcohol as starting material, the sulfonylation reaction of hydroxyl group is carried out first, and then the alkyl boron hydrogen lithium hydrogenate sulfonate, the intermediate compound 4-toluene boronic acid was prepared in two steps. |
| preparation | Add treated Mg strips (2.15g,90mmol) in a ML two-necked flask, 2 iodine, nitrogen protection, vacuum 3 times. An anhydrous THF solution of the compound p-bromobenzene (compound 1, 60mmol) was slowly added with a syringe under heating, and the reaction was initiated at reflux, and the remaining solution was continued to be added, after the addition, Reflux reaction was carried out for 5 hours to obtain a reagent (compound 2) in the form of P-bromotoluene. After cooling to room temperature, the reaction device was transferred to a low-temperature reaction apparatus, and the temperature was adjusted to -20 °c, after 5 minutes, an anhydrous THF solution of trimethyl borate (9.36g,90mmol) was added by syringe. After the addition was completed, the reaction was carried out at room temperature for 3 hours, and then 100ml of 2mol/L HCl solution was added for hydrolysis reaction, the reaction was detected by TLC. After the reaction was complete, THF was removed under reduced pressure, the aqueous phase was extracted with ethyl acetate for 3 times, and the extracted organic phase was combined. The organic phase was washed with water and saturated salt to neutral, then dried over anhydrous sodium sulfate, and suction filtered, the filtrate was distilled off under reduced pressure, and the solvent was recrystallized from anhydrous ethanol to obtain 4.66g of 4-toluene boronic acid (compound 3), with a yield of 57%. |
| Use | for Suzuki coupling reaction |
Last Update：2024-04-10 22:29:15
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View History
4-Tolyboronic Acid
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