[(E)-2-(4-butylphenyl)ethenyl]boronic acid

• ChemBase ID: 291395
• Molecular Formular: C12H17BO2
• Molecular Mass: 204.07318
• Monoisotopic Mass: 204.13216018
• SMILES: CCCCc1ccc(cc1)/C=C/B(O)O
• Canonical SMILES: CCCCc1ccc(cc1)/C=C/B(O)O
• InChI: InChI=1S/C12H17BO2/c1-2-3-4-11-5-7-12(8-6-11)9-10-13(14)15/h5-10,14-15H,2-4H2,1H3/b10-9+
• InChIKey: AJCKKPVFZKJQTH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-2-(4-butylphenyl)ethenyl]boronic acid
• IUPAC Traditional name: (E)-2-(4-butylphenyl)ethenylboronic acid
• Synonyms: (E)-(4-Butylstyryl)boronic acid

Database IDs

• CAS Number: 480425-29-4
• MDL Number: MFCD06202493
• PubChem SID: 180676926
• PubChem CID: 53216588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0313
• LogD (pH = 7.4): 4.0313
• Log P: 4.0313
• Molar Refractivity: 59.2242 cm^3
• Polarizability: 24.380302 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%