2-[5-bromo-2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 290740
• Molecular Formular: C18H26B2BrFO4
• Molecular Mass: 426.9210432
• Monoisotopic Mass: 426.11846033
• SMILES: Fc1c(B2OC(C)(C)C(C)(C)O2)cc(Br)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: Brc1cc(B2OC(C(O2)(C)C)(C)C)c(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C18H26B2BrFO4/c1-15(2)16(3,4)24-19(23-15)12-9-11(21)10-13(14(12)22)20-25-17(5,6)18(7,8)26-20/h9-10H,1-8H3
• InChIKey: JUIGKQZHOKNIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-bromo-2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[5-bromo-2-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2,2'-(5-Bromo-2-fluoro-1,3-phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)

Database IDs

• CAS Number: 942069-49-0
• PubChem SID: 180676271
• PubChem CID: 46739484

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6855
• LogD (pH = 7.4): 6.6855
• Log P: 6.6855
• Molar Refractivity: 93.2074 cm^3
• Polarizability: 40.1338 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%