(6-bromo-2H-1,3-benzodioxol-4-yl)boronic acid

• ChemBase ID: 290701
• Molecular Formular: C7H6BBrO4
• Molecular Mass: 244.83514
• Monoisotopic Mass: 243.95425107
• SMILES: Brc1cc(B(O)O)c2OCOc2c1
• Canonical SMILES: Brc1cc2OCOc2c(c1)B(O)O
• InChI: InChI=1S/C7H6BBrO4/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2,10-11H,3H2
• InChIKey: IYXFZDKGXKBASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2H-1,3-benzodioxol-4-yl)boronic acid
• IUPAC Traditional name: 6-bromo-2H-1,3-benzodioxol-4-ylboronic acid
• Synonyms: (6-Bromobenzo[d][1,3]dioxol-4-yl)boronic acid

Database IDs

• CAS Number: 1150114-39-8
• PubChem SID: 180676232
• PubChem CID: 46739298

CALCULATED PROPERTIES

• Acid pKa: 8.2130575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1150646
• LogD (pH = 7.4): 2.0540717
• Log P: 2.1159
• Molar Refractivity: 43.9932 cm^3
• Polarizability: 19.024149 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%