[(4-bromophenyl)methoxy](tert-butyl)dimethylsilane

• ChemBase ID: 163437
• Molecular Formular: C13H21BrOSi
• Molecular Mass: 301.29474
• Monoisotopic Mass: 300.05450382
• SMILES: c1c(ccc(c1)CO[Si](C(C)(C)C)(C)C)Br
• Canonical SMILES: CC([Si](OCc1ccc(cc1)Br)(C)C)(C)C
• InChI: InChI=1S/C13H21BrOSi/c1-13(2,3)16(4,5)15-10-11-6-8-12(14)9-7-11/h6-9H,10H2,1-5H3
• InChIKey: OURCJXVOBHLREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methoxy](tert-butyl)dimethylsilane
• IUPAC Traditional name: [(4-bromophenyl)methoxy](tert-butyl)dimethylsilane
• Synonyms: 4-Bromobenzyl dimethyl-tert-butylsilyl Ether; (4-Bromobenzyl)oxy](tert-butyl)dimethylsilane; 1-Bromo-4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-benzene; 4-(tert-Butyldimethylsilyloxymethyl)bromobenzene

Database IDs

• CAS Number: 87736-74-1
• PubChem SID: 162257572
• PubChem CID: 10859583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8666
• LogD (pH = 7.4): 4.8666
• Log P: 4.8666
• Molar Refractivity: 70.3448 cm^3
• Polarizability: 29.540512 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Methanol
• Apperance: Colorless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B691880

Used in the preparation of aromatic bisphosphonates as inhibitors of geranylgeranyl diphosphate synthase.

REFERENCES

• Barney, R. Bioorg. Med. Chem. 18, 7212 (2010)