(2-tert-butylphenyl)boronic acid

• ChemBase ID: 243201
• Molecular Formular: C10H15BO2
• Molecular Mass: 178.0359
• Monoisotopic Mass: 178.11651012
• SMILES: c1(B(O)O)c(C(C)(C)C)cccc1
• Canonical SMILES: OB(c1ccccc1C(C)(C)C)O
• InChI: InChI=1S/C10H15BO2/c1-10(2,3)8-6-4-5-7-9(8)11(12)13/h4-7,12-13H,1-3H3
• InChIKey: LXLMKMLQQJSOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-tert-butylphenyl)boronic acid
• IUPAC Traditional name: 2-tert-butylphenylboronic acid
• Synonyms: (2-tert-butylphenyl)boronic acid

Database IDs

• MDL Number: MFCD20282773
• PubChem SID: 164299111
• PubChem CID: 22173077

CALCULATED PROPERTIES

• Acid pKa: 8.775378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2667708
• LogD (pH = 7.4): 3.2491724
• Log P: 3.267
• Molar Refractivity: 49.2694 cm^3
• Polarizability: 20.830572 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%