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

• ChemBase ID: 291270
• Molecular Formular: C18H27B2BrO4
• Molecular Mass: 408.93058
• Monoisotopic Mass: 408.12788214
• SMILES: Brc1cc(B2OC(C)(C)C(C)(C)O2)cc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: Brc1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H27B2BrO4/c1-15(2)16(3,4)23-19(22-15)12-9-13(11-14(21)10-12)20-24-17(5,6)18(7,8)25-20/h9-11H,1-8H3
• InChIKey: SBTVIDRGECAWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150561-62-8
• MDL Number: MFCD12026095
• PubChem SID: 180676801
• PubChem CID: 46739467

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.546
• LogD (pH = 7.4): 6.546
• Log P: 6.546
• Molar Refractivity: 92.991 cm^3
• Polarizability: 40.383785 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%