[2-(2-phenylethoxy)phenyl]boronic acid

• ChemBase ID: 273787
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: c1(B(O)O)c(OCCc2ccccc2)cccc1
• Canonical SMILES: OB(c1ccccc1OCCc1ccccc1)O
• InChI: InChI=1S/C14H15BO3/c16-15(17)13-8-4-5-9-14(13)18-11-10-12-6-2-1-3-7-12/h1-9,16-17H,10-11H2
• InChIKey: DSHRJFXNRCHYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-phenylethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(2-phenylethoxy)phenylboronic acid
• Synonyms: [2-(2-phenylethoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD11540647
• PubChem SID: 164329697
• PubChem CID: 43327851

CALCULATED PROPERTIES

• Acid pKa: 8.419668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4148805
• LogD (pH = 7.4): 3.3759618
• Log P: 3.4154
• Molar Refractivity: 66.4343 cm^3
• Polarizability: 27.417871 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.611

Product Information

• Purity: 95%