triethoxy({4-[4-(triethoxysilyl)phenyl]phenyl})silane

• ChemBase ID: 142337
• Molecular Formular: C24H38O6Si2
• Molecular Mass: 478.72592
• Monoisotopic Mass: 478.220692
• SMILES: CCO[Si](c1ccc(cc1)c1ccc(cc1)[Si](OCC)(OCC)OCC)(OCC)OCC
• Canonical SMILES: CCO[Si](c1ccc(cc1)c1ccc(cc1)[Si](OCC)(OCC)OCC)(OCC)OCC
• InChI: InChI=1S/C24H38O6Si2/c1-7-25-31(26-8-2,27-9-3)23-17-13-21(14-18-23)22-15-19-24(20-16-22)32(28-10-4,29-11-5)30-12-6/h13-20H,7-12H2,1-6H3
• InChIKey: KENDGHJJHKCUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethoxy({4-[4-(triethoxysilyl)phenyl]phenyl})silane
• IUPAC Traditional name: triethoxy({4-[4-(triethoxysilyl)phenyl]phenyl})silane
• Synonyms: 4,4′-Bis(triethoxysilyl)biphenyl; 4,4′-Bis(triethoxysilyl)-1,1′-biphenyl; 4 4'-BIS(TRIETHOXYSILYL)-1 1'-BIPHENYL; 4,4′-双(三乙氧基甲硅烷)联苯; 4,4′-双(三乙氧基甲硅烷)-1,1′-联苯

Database IDs

• CAS Number: 123640-93-7
• MDL Number: MFCD06798075
• PubChem SID: 24882911; 162236567
• PubChem CID: 14951443

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.1374
• LogD (pH = 7.4): 6.1374
• Log P: 6.1374
• Molar Refractivity: 120.7998 cm^3
• Polarizability: 53.361027 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 203-206 °C/0.3 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.047 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%
• Linear Formula: [-C6H4Si(OC2H5)3]2

DETAILS

Sigma Aldrich - 638102

Application
A silicon-based nucleophile shown to be reactive in Pd-catalyzed cross-coupling reactions.1
Packaging
1, 10 g in glass bottle