3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy(tert-butyl)dimethylsilane

• ChemBase ID: 290749
• Molecular Formular: C18H30BBrO3Si
• Molecular Mass: 413.2295
• Monoisotopic Mass: 412.12406375
• SMILES: C[Si](C(C)(C)C)(Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Br)c1)C
• Canonical SMILES: Brc1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C18H30BBrO3Si/c1-16(2,3)24(8,9)21-15-11-13(10-14(20)12-15)19-22-17(4,5)18(6,7)23-19/h10-12H,1-9H3
• InChIKey: CXERDKXIELAFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy(tert-butyl)dimethylsilane
• IUPAC Traditional name: 3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy(tert-butyl)dimethylsilane
• Synonyms: (3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)(tert-butyl)dimethylsilane

Database IDs

• CAS Number: 1218789-51-5
• PubChem SID: 180676280
• PubChem CID: 46739685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6255
• LogD (pH = 7.4): 6.6255
• Log P: 6.6255
• Molar Refractivity: 95.1649 cm^3
• Polarizability: 41.365894 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%