2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

• ChemBase ID: 284879
• Molecular Formular: C15H23BO3
• Molecular Mass: 262.15232
• Monoisotopic Mass: 262.174025
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(O)(C)C)cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)C(O)(C)C
• InChI: InChI=1S/C15H23BO3/c1-13(2,17)11-7-9-12(10-8-11)16-18-14(3,4)15(5,6)19-16/h7-10,17H,1-6H3
• InChIKey: UVVBTHYPMAWWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
• IUPAC Traditional name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
• Synonyms: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

Database IDs

• MDL Number: MFCD18733435
• PubChem SID: 180670410
• PubChem CID: 59166013

CALCULATED PROPERTIES

• Acid pKa: 14.49653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5564
• LogD (pH = 7.4): 3.5564
• Log P: 3.5564
• Molar Refractivity: 71.586 cm^3
• Polarizability: 30.139727 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.34

Product Information

• Purity: 95%