{3-[(2-methoxyethoxy)methyl]phenyl}boronic acid

• ChemBase ID: 243385
• Molecular Formular: C10H15BO4
• Molecular Mass: 210.0347
• Monoisotopic Mass: 210.10633936
• SMILES: B(c1cc(COCCOC)ccc1)(O)O
• Canonical SMILES: COCCOCc1cccc(c1)B(O)O
• InChI: InChI=1S/C10H15BO4/c1-14-5-6-15-8-9-3-2-4-10(7-9)11(12)13/h2-4,7,12-13H,5-6,8H2,1H3
• InChIKey: SDOBFXINMOTWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-methoxyethoxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-methoxyethoxy)methyl]phenylboronic acid
• Synonyms: (3-((2-Methoxyethoxy)methyl)phenyl)boronic acid; {3-[(2-methoxyethoxy)methyl]phenyl}boronic acid

Database IDs

• CAS Number: 1256358-61-8
• MDL Number: MFCD14687274
• PubChem SID: 164299295
• PubChem CID: 53211412

CALCULATED PROPERTIES

• Acid pKa: 8.7228365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2177415
• LogD (pH = 7.4): 1.1979322
• Log P: 1.218
• Molar Refractivity: 53.2141 cm^3
• Polarizability: 22.283987 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%; 95+%