[(1E)-3-phenoxyprop-1-en-1-yl]boronic acid

• ChemBase ID: 813403
• Molecular Formular: C9H11BO3
• Molecular Mass: 177.99284
• Monoisotopic Mass: 178.08012461
• SMILES: B(O)(O)/C=C/COc1ccccc1
• Canonical SMILES: OB(/C=C/COc1ccccc1)O
• InChI: InChI=1S/C9H11BO3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-7,11-12H,8H2/b7-4+
• InChIKey: LHDGQFOYHNIJDM-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-3-phenoxyprop-1-en-1-yl]boronic acid
• IUPAC Traditional name: (1E)-3-phenoxyprop-1-en-1-ylboronic acid
• Synonyms: TRANS-3-PHENYLOXYPROPENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 9.839692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9665803
• LogD (pH = 7.4): 1.9650335
• Log P: 1.9666
• Molar Refractivity: 46.3196 cm^3
• Polarizability: 19.509373 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%