DIBENZOFURAN-4-BORONIC ACID CAS#: 100124-06-9; ChemWhat Code: 62586
Identification
| Product Name | DIBENZOFURAN-4-BORONIC ACID |
| IUPAC Name | dibenzofuran-4-ylboronic acid |
| Molecular Structure |  |
| CAS Registry Number | 100124-06-9 |
| EINECS Number | No data available |
| MDL Number | MFCD00092336 |
| Beilstein Registry Number | No data available |
| Synonyms | 4-dibenzofurylboronic acid, 4-dibenzofuranboronic acid, 4-Dibenzofuranboronic acid |
| Molecular Formula | C12H9BO3 |
| Molecular Weight | 212.01 |
| InChI | InChI=1S/C12H9BO3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,14-15H |
| InChI Key | ZXHUJRZYLRVVNP-UHFFFAOYSA-N |
| Canonical SMILES | B(c1cccc2c1oc3c2cccc3)(O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| KR2020/40030 | COMPOUND FOR ORGANIC ELECTRONIC ELEMENT, ORGANIC ELECTRONIC ELEMENT USING THE SAME, AND AN ELECTRONIC DEVICE THEREOF | 2020 |
| CN111393336 | Sulfonamide compound and metal-free catalytic construction method and application thereof | 2020 |
| JP2019/156773 | Difluoromethyl-substituted compound (by machine translation) | 2019 |
Physical Data
| Appearance | Off-white to white crystal solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 255 – 258 | benzene |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Partner (Association (MCS)) |
| Stability constant of the complex with … | aq. phosphate buffer | D-sorbitol |
| Stability constant of the complex with … | aq. phosphate buffer | D-Fructose |
| Stability constant of the complex with … | aq. phosphate buffer | mannitol |
| Stability constant of the complex with … | aq. phosphate buffer | D-Arabinose |
Spectra
| Description (Mass Spectrometry) |
| spectrum |
| electrospray ionisation (ESI), spectrum |
| Description (Fluorescence Spectroscopy) | Solvent (Fluorescence Spectroscopy) |
| Spectrum | aq. phosphate buffer |
| Maxima | aq. phosphate buffer |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium carbonate; tetrakis(triphenylphosphine) palladium(0) In ethanol; water; toluene at 80℃; for 4h; | 96% |
| Stage #1: 4-dibenzofurylboronic acid; 1-bromo-4-(trimethylsilyl)benzene With potassium carbonate In ethanol; water; toluene for 0.0833333h; Stage #2: tetrakis(triphenylphosphine) palladium(0) In ethanol; water; toluene at 80℃; for 4h; | 96% |
| With potassium carbonate; tetrakis(triphenylphosphine) palladium(0) In ethanol; water; toluene at 80℃; for 4h; | 96% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (85.71%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 212.013 |
| logP | 2.446 |
| HBA | 2 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 53.6 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| DIBENZOFURAN-4-BORONIC ACID CAS#: 100124-06-9 often used as an intermediate for liquid crystal OLED. |
| DIBENZOFURAN-4-BORONIC ACID CAS#: 100124-06-9 also as a pharmaceutical intermediate. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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