DIBENZOFURAN-4-BORONIC ACID CAS#: 100124-06-9; 凯望编码 (ChemWhat Code): 62586

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名DIBENZOFURAN-4-BORONIC ACID
IUPAC Namedibenzofuran-4-ylboronic acid
分子结构Structure of Dibenzofuran-4-boronic Acid CAS 100124-06-9
CAS编号 100124-06-9
EINECS NumberNo data available
MDL NumberMFCD00092336
Beilstein Registry NumberNo data available
别名4-dibenzofurylboronic acid, 4-dibenzofuranboronic acid, 4-Dibenzofuranboronic acid
分子式C12H9BO3
分子量212.01
InChIInChI=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 KeyZXHUJRZYLRVVNP-UHFFFAOYSA-N
Canonical SMILESB(c1cccc2c1oc3c2cccc3)(O)O
Patent Information
Patent IDTitlePublication Date
KR2020/40030COMPOUND FOR ORGANIC ELECTRONIC ELEMENT, ORGANIC ELECTRONIC ELEMENT USING THE SAME, AND AN ELECTRONIC DEVICE THEREOF2020
CN111393336Sulfonamide compound and metal-free catalytic construction method and application thereof2020
JP2019/156773Difluoromethyl-substituted compound (by machine translation)2019

Physical Data

AppearanceOff-white to white crystal solid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
255 – 258benzene
Description (Association (MCS))Solvent (Association (MCS))Partner (Association (MCS))
Stability constant of the complex with …aq. phosphate bufferD-sorbitol
Stability constant of the complex with … aq. phosphate buffer
D-Fructose
Stability constant of the complex with … aq. phosphate buffermannitol
Stability constant of the complex with … aq. phosphate bufferD-Arabinose

Spectra

Description (Mass Spectrometry)
spectrum
electrospray ionisation (ESI), spectrum
Description (Fluorescence Spectroscopy)Solvent (Fluorescence Spectroscopy)
Spectrumaq. phosphate buffer
Maximaaq. phosphate buffer

Route of Synthesis (ROS)

Route of Synthesis (ROS) of DIBENZOFURAN-4-BORONIC ACID CAS 100124-06-9
Route of Synthesis (ROS) of DIBENZOFURAN-4-BORONIC ACID CAS 100124-06-9
ConditionsYield
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)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (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 CodesP261, 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

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量212.013
logP2.446
HBA2
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)53.6
Rotatable Bond (RotB)1
Matching Veber Rules2
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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