[4-(4-ethylphenyl)phenyl]boronic acid

• ChemBase ID: 68588
• Molecular Formular: C14H15BO2
• Molecular Mass: 226.0787
• Monoisotopic Mass: 226.11651012
• SMILES: c1(ccc(cc1)B(O)O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H15BO2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10,16-17H,2H2,1H3
• InChIKey: DEUOTLGHQXNPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-ethylphenyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-ethylphenyl)phenylboronic acid
• Synonyms: 4'-Ethyl-4-biphenylboronic acid

Database IDs

• CAS Number: 153035-62-2
• MDL Number: MFCD04038068
• PubChem SID: 162034318
• PubChem CID: 45789738

CALCULATED PROPERTIES

• Acid pKa: 8.764188
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.187465
• LogD (pH = 7.4): 4.169417
• Log P: 4.1877
• Molar Refractivity: 65.3819 cm^3
• Polarizability: 28.186516 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%