[3-(dihydroxyboranyl)phenyl]boronic acid

• ChemBase ID: 295979
• Molecular Formular: C6H8B2O4
• Molecular Mass: 165.74732
• Monoisotopic Mass: 166.06086954
• SMILES: B(c1cccc(c1)B(O)O)(O)O
• Canonical SMILES: OB(c1cccc(c1)B(O)O)O
• InChI: InChI=1S/C6H8B2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-12H
• InChIKey: UXPAASVRXBULRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dihydroxyboranyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)phenylboronic acid
• Synonyms: 1,3-Benzenediboronic acid; 1,3-Phenylenediboronic acid; 1,3-苯二硼酸

Database IDs

• CAS Number: 4612-28-6
• MDL Number: MFCD03092915
• PubChem SID: 180681510
• PubChem CID: 230477

CALCULATED PROPERTIES

• Acid pKa: 8.333157
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.2323661
• LogD (pH = 7.4): 1.1843764
• Log P: 1.233
• Molar Refractivity: 35.149 cm^3
• Polarizability: 16.750948 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%