[4-(nonyloxy)phenyl]boronic acid

• ChemBase ID: 91499
• Molecular Formular: C15H25BO3
• Molecular Mass: 264.1682
• Monoisotopic Mass: 264.18967506
• SMILES: B(c1ccc(cc1)OCCCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCCCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C15H25BO3/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18/h9-12,17-18H,2-8,13H2,1H3
• InChIKey: XAJSPPCQRRBXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(nonyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(nonyloxy)phenylboronic acid
• Synonyms: 4-(n-Nonyloxy)benzeneboronic acid

Database IDs

• CAS Number: 173392-87-5
• MDL Number: MFCD04039033
• PubChem SID: 162078198
• PubChem CID: 4197997

CALCULATED PROPERTIES

• Acid pKa: 8.879171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5758195
• LogD (pH = 7.4): 4.5619016
• Log P: 4.576
• Molar Refractivity: 73.9453 cm^3
• Polarizability: 30.78997 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant