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

• ChemBase ID: 813277
• Molecular Formular: C7H7BO4
• Molecular Mass: 165.93908
• Monoisotopic Mass: 166.0437391
• SMILES: B(O)(O)c1c2c(ccc1)OCO2
• Canonical SMILES: OB(c1cccc2c1OCO2)O
• InChI: InChI=1S/C7H7BO4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3,9-10H,4H2
• InChIKey: BEIKNVAUEWMMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-yl)boronic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-4-ylboronic acid
• Synonyms: 2,3-METHYLENEDIOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 361456-68-0

CALCULATED PROPERTIES

• Acid pKa: 8.296265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.32341
• LogD (pH = 7.4): 1.2724415
• Log P: 1.3241
• Molar Refractivity: 36.3704 cm^3
• Polarizability: 16.040665 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%