[3-(2-methoxyethoxy)phenyl]boronic acid

• ChemBase ID: 276770
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: B(c1cc(OCCOC)ccc1)(O)O
• Canonical SMILES: COCCOc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H13BO4/c1-13-5-6-14-9-4-2-3-8(7-9)10(11)12/h2-4,7,11-12H,5-6H2,1H3
• InChIKey: PHWVCYOXHJROPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-methoxyethoxy)phenylboronic acid
• Synonyms: [3-(2-methoxyethoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD11183195
• PubChem SID: 164332680
• PubChem CID: 18379504

CALCULATED PROPERTIES

• Acid pKa: 8.654834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2219977
• LogD (pH = 7.4): 1.1989205
• Log P: 1.2223
• Molar Refractivity: 48.1102 cm^3
• Polarizability: 20.437157 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%