n-Butaneboronic acid
n-Butylboronic acid
CAS: 4426-47-5
Molecular Formula: C4H11BO2
n-Butaneboronic acid - Names and Identifiers
| Name | n-Butylboronic acid |
| Synonyms | NBBA BUTYLBORIC ACID BUTYLBORONIC ACID butylboronic acid N-BUTYLBORONIC ACID 1-BUTYLBORONIC ACID n-Butylboronic acid 1-BUTANEBORONIC ACID n-Butaneboronic acid N-BUTANEBORONIC ACID 1-Butaneboronic acid 1-butyldihydroxyborane 1-(dihydroxyboryl)butane |
| CAS | 4426-47-5 |
| EINECS | 224-607-7 |
| InChI | InChI=1/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3 |
| InChIKey | QPKFVRWIISEVCW-UHFFFAOYSA-N |
n-Butaneboronic acid - Physico-chemical Properties
| Molecular Formula | C4H11BO2 |
| Molar Mass | 101.94 |
| Density | 1.022 g/cm3 |
| Melting Point | 90-92°C(lit.) |
| Boling Point | 189.2±23.0 °C(Predicted) |
| Flash Point | 68.2°C |
| Water Solubility | ca 2.5 g/100 mL |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| Vapor Presure | 0.158mmHg at 25°C |
| Appearance | Liquid |
| Color | Clear colorless to slightly yellow |
| BRN | 1733489 |
| pKa | 10.37±0.43(Predicted) |
| Storage Condition | Inert atmosphere,Store in freezer, under -20°C |
| Sensitive | Air Sensitive & Hygroscopic |
| Refractive Index | 1.4 |
| MDL | MFCD00002106 |
| Use | A precursor to unsymmetric borinic acids, which are inhibitors of serine proteases. |
n-Butaneboronic acid - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S22 - Do not breathe dust. S24/25 - Avoid contact with skin and eyes. 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 |
| FLUKA BRAND F CODES | 3-10-23 |
| TSCA | No |
| HS Code | 29319090 |
| Hazard Class | IRRITANT |
n-Butaneboronic acid - Reference Information
| Use | n-butyl boric acid is a kind of mono-substituted boric acid, mono-substituted boric acid is a kind of intermediate in asymmetric synthesis and C- C bond coupling reaction. Monosubstituted boric acid is widely used in Suzuki cross-coupling reactions. Suzuki-Miyaura coupling reaction (SMC) is an important reaction for constructing various C- C single bonds. Its main raw material is organic boric acid compound. Precursor of asymmetric boric acid, serine protease inhibitor. Reagents for the preparation of chiral zoboranes. |
| preparation | method 1. the synthesis of butyl boric acid: butyl boric acid was prepared on a medium scale in a 10L reactor by adding BuLi to triisopropyl borate at a temperature of -42 to -50 ℃ to obtain 197g(76%). Vmax is 6.5L(32.5L/kg). method 2. in a 100mL single-mouth round flat-bottomed flask, adding 10mmol trisubstituted borate, 10mmol bromobutane, 12mmol magnesium powder, 50mL tetrahydrofuran dried by potassium hydroxide and a little iodine, installing a reflux condenser tube, adjusting different temperatures in an ultrasonic reactor for ultrasonic radiation for 30min, after the reaction is completed, adjusting the reaction solution with 2mol/L hydrochloric acid to be slightly acidic, stirring for a while, separating the organic layer, white precipitate precipitates. The water layer was extracted twice with 30mL of ether, the combined organic layer was washed with water, dried and rotated to evaporate to remove the solvent to obtain a crude product, the crude product was recrystallized and purified with water, and the resulting compound was determined by IR and 1HNMR spectra. |
Last Update：2024-04-10 22:29:15
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