{4-[2-(trimethylsilyl)ethynyl]phenyl}boronic acid

• ChemBase ID: 802030
• Molecular Formular: C11H15BO2Si
• Molecular Mass: 218.1321
• Monoisotopic Mass: 218.09343665
• SMILES: B(O)(O)c1ccc(cc1)C#C[Si](C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)C#C[Si](C)(C)C)O
• InChI: InChI=1S/C11H15BO2Si/c1-15(2,3)9-8-10-4-6-11(7-5-10)12(13)14/h4-7,13-14H,1-3H3
• InChIKey: MZUXXSJYZORMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(trimethylsilyl)ethynyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(trimethylsilyl)ethynyl]phenylboronic acid
• Synonyms: (4-[(TRIMETHYLSILYL)ETHYNYL]PHENYL)BORONIC ACID

Database IDs

• CAS Number: 630127-51-4

CALCULATED PROPERTIES

• Acid pKa: 8.828569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6387973
• LogD (pH = 7.4): 3.6231909
• Log P: 3.639
• Molar Refractivity: 50.8401 cm^3
• Polarizability: 24.567894 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%