(2,6-dihydroxyphenyl)boronic acid

• ChemBase ID: 79618
• Molecular Formular: C6H7BO4
• Molecular Mass: 153.92838
• Monoisotopic Mass: 154.0437391
• SMILES: B(c1c(cccc1O)O)(O)O
• Canonical SMILES: OB(c1c(O)cccc1O)O
• InChI: InChI=1S/C6H7BO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-11H
• InChIKey: ACIZIJMWGZWBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dihydroxyphenyl)boronic acid
• IUPAC Traditional name: 2,6-dihydroxyphenylboronic acid
• Synonyms: 2-Boronoresorcinol; 2-Boronobenzene-1,3-diol; 2-Borono-1,3-dihydroxybenzene; 2,6-Dihydroxybenzeneboronic acid

Database IDs

• CAS Number: 848409-34-7
• MDL Number: MFCD09998727
• PubChem SID: 162044381
• PubChem CID: 44118844

CALCULATED PROPERTIES

• Polarizability: 14.791264 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.139107
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0700096
• LogD (pH = 7.4): 0.9985262
• Log P: 1.071
• Molar Refractivity: 34.5653 cm^3

PROPERTIES

Safety Information

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