[5-(dihydroxyboranyl)-1-benzofuran-2-yl]boronic acid

• ChemBase ID: 87659
• Molecular Formular: C8H8B2O5
• Molecular Mass: 205.76812
• Monoisotopic Mass: 206.05578416
• SMILES: o1c2ccc(cc2cc1B(O)O)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)cc(o2)B(O)O)O
• InChI: InChI=1S/C8H8B2O5/c11-9(12)6-1-2-7-5(3-6)4-8(15-7)10(13)14/h1-4,11-14H
• InChIKey: LCHGNXMXVDSVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dihydroxyboranyl)-1-benzofuran-2-yl]boronic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)-1-benzofuran-2-ylboronic acid
• Synonyms: Benzofuran-2,5-yldiboronic acid 98%; Benzo[b]furan-2,5-diboronic acid; 苯并[b]呋喃-2,5-二硼酸

Database IDs

• CAS Number: 913835-69-5
• MDL Number: MFCD08436058
• PubChem SID: 162074699
• PubChem CID: 44119346

CALCULATED PROPERTIES

• Acid pKa: 7.4685907
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.4498785
• LogD (pH = 7.4): 1.1773399
• Log P: 1.4545
• Molar Refractivity: 43.2434 cm^3
• Polarizability: 21.132284 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293-295°C; 293-295°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%