{4-[4-(dihydroxyboranyl)phenoxy]phenyl}boronic acid

• ChemBase ID: 92713
• Molecular Formular: C12H12B2O5
• Molecular Mass: 257.84268
• Monoisotopic Mass: 258.08708428
• SMILES: O(c1ccc(cc1)B(O)O)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)Oc1ccc(cc1)B(O)O)O
• InChI: InChI=1S/C12H12B2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8,15-18H
• InChIKey: DFPCWEXYGPRULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(dihydroxyboranyl)phenoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[4-(dihydroxyboranyl)phenoxy]phenylboronic acid
• Synonyms: 4,4'-Oxybis(1,4-benzene)diboronic acid 97%

Database IDs

• CAS Number: 19014-29-0
• MDL Number: MFCD00433207
• PubChem SID: 162079411
• PubChem CID: 2832120

CALCULATED PROPERTIES

• Acid pKa: 8.529953
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.661597
• LogD (pH = 7.4): 2.6305544
• Log P: 2.662
• Molar Refractivity: 61.3898 cm^3
• Polarizability: 27.066223 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold