[4-(octyloxy)phenyl]boronic acid

• ChemBase ID: 32884
• Molecular Formular: C14H23BO3
• Molecular Mass: 250.14162
• Monoisotopic Mass: 250.174025
• SMILES: c1(ccc(cc1)OCCCCCCCC)B(O)O
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H23BO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11,16-17H,2-7,12H2,1H3
• InChIKey: WABZSVITXOJJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(octyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(octyloxy)phenylboronic acid
• Synonyms: 4-(n-Octyloxy)benzeneboronic acid; (4-(Octyloxy)phenyl)boronic acid; 4-Octyloxyphenylboronic acid

Database IDs

• CAS Number: 121554-09-4
• MDL Number: MFCD00982004
• PubChem SID: 160996191
• PubChem CID: 3977284

CALCULATED PROPERTIES

• Acid pKa: 8.879171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1795197
• LogD (pH = 7.4): 4.1656017
• Log P: 4.1797
• Molar Refractivity: 69.3443 cm^3
• Polarizability: 28.945702 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%