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

• ChemBase ID: 301135
• Molecular Formular: C18H26BFO4
• Molecular Mass: 336.2060432
• Monoisotopic Mass: 336.19081793
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1F)C)OC1CCCCO1
• Canonical SMILES: Cc1c(ccc(c1F)B1OC(C(O1)(C)C)(C)C)OC1CCCCO1
• InChI: InChI=1S/C18H26BFO4/c1-12-14(22-15-8-6-7-11-21-15)10-9-13(16(12)20)19-23-17(2,3)18(4,5)24-19/h9-10,15H,6-8,11H2,1-5H3
• InChIKey: RPWLRVFHYWWVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22419263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9495
• LogD (pH = 7.4): 4.9495
• Log P: 4.9495
• Molar Refractivity: 85.4674 cm^3
• Polarizability: 35.28698 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%