[2,4-bis(propan-2-yl)phenyl]boronic acid

• ChemBase ID: 270952
• Molecular Formular: C12H19BO2
• Molecular Mass: 206.08906
• Monoisotopic Mass: 206.14781025
• SMILES: c1(c(B(O)O)ccc(c1)C(C)C)C(C)C
• Canonical SMILES: CC(c1cc(ccc1B(O)O)C(C)C)C
• InChI: InChI=1S/C12H19BO2/c1-8(2)10-5-6-12(13(14)15)11(7-10)9(3)4/h5-9,14-15H,1-4H3
• InChIKey: RPNRGXOGAZPWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4-bis(propan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 2,4-diisopropylphenylboronic acid
• Synonyms: [2,4-bis(propan-2-yl)phenyl]boranediol

Database IDs

• MDL Number: MFCD11103742
• PubChem SID: 164326862
• PubChem CID: 43145395

CALCULATED PROPERTIES

• Acid pKa: 8.876482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0276184
• LogD (pH = 7.4): 4.0136156
• Log P: 4.0278
• Molar Refractivity: 58.9851 cm^3
• Polarizability: 24.441534 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 4.449

Product Information

• Purity: 95%