[2-(4-ethoxyphenyl)ethenyl]boronic acid

• ChemBase ID: 239220
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: B(/C=C/c1ccc(cc1)OCC)(O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=C/B(O)O
• InChI: InChI=1S/C10H13BO3/c1-2-14-10-5-3-9(4-6-10)7-8-11(12)13/h3-8,12-13H,2H2,1H3
• InChIKey: UHEQOOVSZPCVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-ethoxyphenyl)ethenyl]boronic acid
• IUPAC Traditional name: 2-(4-ethoxyphenyl)ethenylboronic acid
• Synonyms: [2-(4-ethoxyphenyl)ethenyl]boronic acid

Database IDs

• MDL Number: MFCD06202575
• PubChem SID: 164295130
• PubChem CID: 55255372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.465
• LogD (pH = 7.4): 2.465
• Log P: 2.465
• Molar Refractivity: 51.5918 cm^3
• Polarizability: 21.423061 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%