(3-phenylpropyl)boronic acid

• ChemBase ID: 796393
• Molecular Formular: C9H13BO2
• Molecular Mass: 164.00932
• Monoisotopic Mass: 164.10086006
• SMILES: B(O)(O)CCCc1ccccc1
• Canonical SMILES: OB(CCCc1ccccc1)O
• InChI: InChI=1S/C9H13BO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11-12H,4,7-8H2
• InChIKey: DFHNKJXEZXIYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylpropyl)boronic acid
• IUPAC Traditional name: 3-phenylpropylboronic acid
• Synonyms: (3-Phenylpropyl)boronic acid

Database IDs

• CAS Number: 36329-85-8

CALCULATED PROPERTIES

• Acid pKa: 8.844859
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.387905
• LogD (pH = 7.4): 2.3728654
• Log P: 2.3881
• Molar Refractivity: 44.8065 cm^3
• Polarizability: 19.006178 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%