(1,4-benzodioxin-2-yl)boronic acid

• ChemBase ID: 810351
• Molecular Formular: C8H7BO4
• Molecular Mass: 177.94978
• Monoisotopic Mass: 178.0437391
• SMILES: B(O)(O)C1=COc2c(O1)cccc2
• Canonical SMILES: OB(C1=COc2c(O1)cccc2)O
• InChI: InChI=1S/C8H7BO4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-5,10-11H
• InChIKey: PGFIFVAKOWUADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-benzodioxin-2-yl)boronic acid
• IUPAC Traditional name: 1,4-benzodioxin-2-ylboronic acid
• Synonyms: 1,4-BENZODIOXIN-2-YLBORONIC ACID

Database IDs

• CAS Number: 1107064-32-3

CALCULATED PROPERTIES

• Acid pKa: 8.868862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6690153
• LogD (pH = 7.4): 1.654766
• Log P: 1.6692
• Molar Refractivity: 50.2361 cm^3
• Polarizability: 17.636082 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%