2-[2-fluoro-4-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 301337
• Molecular Formular: C17H24BFO4
• Molecular Mass: 322.1794632
• Monoisotopic Mass: 322.17516787
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)OC1CCCCO1
• Canonical SMILES: Fc1cc(ccc1B1OC(C(O1)(C)C)(C)C)OC1CCCCO1
• InChI: InChI=1S/C17H24BFO4/c1-16(2)17(3,4)23-18(22-16)13-9-8-12(11-14(13)19)21-15-7-5-6-10-20-15/h8-9,11,15H,5-7,10H2,1-4H3
• InChIKey: PPVCULLUAFFPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-4-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-fluoro-4-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Fluoro-4-(2-tetrahydropyranyloxy)benzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD22419268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4823
• LogD (pH = 7.4): 4.4823
• Log P: 4.4823
• Molar Refractivity: 80.4262 cm^3
• Polarizability: 33.52418 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%