[3-(2,2-dimethoxyethoxy)phenyl]boronic acid

• ChemBase ID: 810357
• Molecular Formular: C10H15BO5
• Molecular Mass: 226.0341
• Monoisotopic Mass: 226.10125398
• SMILES: B(O)(O)c1cc(ccc1)OCC(OC)OC
• Canonical SMILES: COC(COc1cccc(c1)B(O)O)OC
• InChI: InChI=1S/C10H15BO5/c1-14-10(15-2)7-16-9-5-3-4-8(6-9)11(12)13/h3-6,10,12-13H,7H2,1-2H3
• InChIKey: GCCZXKOQEXIQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethoxyethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(2,2-dimethoxyethoxy)phenylboronic acid
• Synonyms: 3-(2,2-DIMETHOXYETHOXY)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1256355-35-7

CALCULATED PROPERTIES

• Acid pKa: 8.654068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3947972
• LogD (pH = 7.4): 1.3716804
• Log P: 1.3951
• Molar Refractivity: 53.8913 cm^3
• Polarizability: 22.992044 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%