(4-octylphenyl)boronic acid

• ChemBase ID: 91501
• Molecular Formular: C14H23BO2
• Molecular Mass: 234.14222
• Monoisotopic Mass: 234.17911038
• SMILES: B(c1ccc(cc1)CCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H23BO2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12,16-17H,2-8H2,1H3
• InChIKey: HUKDAABRKOWPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-octylphenyl)boronic acid
• IUPAC Traditional name: 4-octylphenylboronic acid
• Synonyms: 4-(n-Octyl)benzeneboronic acid

Database IDs

• CAS Number: 133997-05-4
• MDL Number: MFCD04039034
• PubChem SID: 162078200
• PubChem CID: 4197992

CALCULATED PROPERTIES

• Acid pKa: 8.848772
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8809066
• LogD (pH = 7.4): 4.8659973
• Log P: 4.8811
• Molar Refractivity: 67.8517 cm^3
• Polarizability: 28.214529 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant