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

• ChemBase ID: 291279
• Molecular Formular: C16H25B2BrO4S
• Molecular Mass: 414.9583
• Monoisotopic Mass: 414.08430308
• SMILES: Brc1c(B2OC(C)(C)C(C)(C)O2)sc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: Brc1cc(sc1B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25B2BrO4S/c1-13(2)14(3,4)21-17(20-13)11-9-10(19)12(24-11)18-22-15(5,6)16(7,8)23-18/h9H,1-8H3
• InChIKey: BAEDDMMLLGEBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942070-04-4
• MDL Number: MFCD12407249
• PubChem SID: 180676810
• PubChem CID: 56776729

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0644
• LogD (pH = 7.4): 6.0644
• Log P: 6.0644
• Molar Refractivity: 88.4166 cm^3
• Polarizability: 39.155396 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%