4,4,5,5-tetramethyl-2-[4-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 71327
• Molecular Formular: C16H25BO2
• Molecular Mass: 260.1795
• Monoisotopic Mass: 260.19476044
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H25BO2/c1-12(2)11-13-7-9-14(10-8-13)17-18-15(3,4)16(5,6)19-17/h7-10,12H,11H2,1-6H3
• InChIKey: HBCAMNZOIJNSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[4-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[4-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4-Isobutylphenylboronic acid, pinacol ester

Database IDs

• CAS Number: 1033753-01-3
• MDL Number: MFCD05663842
• PubChem SID: 162036917
• PubChem CID: 17750225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4907
• LogD (pH = 7.4): 5.4907
• Log P: 5.4907
• Molar Refractivity: 74.5049 cm^3
• Polarizability: 31.317719 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%