[4-(3-methylbutoxy)phenyl]boronic acid

• ChemBase ID: 264576
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: B(c1ccc(cc1)OCCC(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCCC(C)C)O
• InChI: InChI=1S/C11H17BO3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-6,9,13-14H,7-8H2,1-2H3
• InChIKey: AJZCFXNTJZWRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methylbutoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-methylbutoxy)phenylboronic acid
• Synonyms: [4-(3-methylbutoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD08276832
• PubChem SID: 164320486
• PubChem CID: 16218139

CALCULATED PROPERTIES

• Acid pKa: 8.879164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9248197
• LogD (pH = 7.4): 2.9109015
• Log P: 2.925
• Molar Refractivity: 55.4889 cm^3
• Polarizability: 23.415272 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.5

Product Information

• Purity: 95%