triethoxy[3-(triethoxysilyl)phenyl]silane

• ChemBase ID: 139612
• Molecular Formular: C18H34O6Si2
• Molecular Mass: 402.62996
• Monoisotopic Mass: 402.18939187
• SMILES: CCO[Si](c1cccc(c1)[Si](OCC)(OCC)OCC)(OCC)OCC
• Canonical SMILES: CCO[Si](c1cccc(c1)[Si](OCC)(OCC)OCC)(OCC)OCC
• InChI: InChI=1S/C18H34O6Si2/c1-7-19-25(20-8-2,21-9-3)17-14-13-15-18(16-17)26(22-10-4,23-11-5)24-12-6/h13-16H,7-12H2,1-6H3
• InChIKey: MRBRVZDGOJHHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethoxy[3-(triethoxysilyl)phenyl]silane
• IUPAC Traditional name: triethoxy[3-(triethoxysilyl)phenyl]silane
• Synonyms: 1,3-Bis(triethoxysilyl)benzene; 1,3-双(三乙氧基甲硅烷基)苯

Database IDs

• CAS Number: 16067-99-5
• MDL Number: MFCD05664354
• PubChem SID: 162233860; 24881743
• PubChem CID: 11603772

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.453
• LogD (pH = 7.4): 4.453
• Log P: 4.453
• Molar Refractivity: 95.6636 cm^3
• Polarizability: 42.45892 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117 °C/0.07 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Linear Formula: C6H4[Si(OC2H5)3]2

DETAILS

Sigma Aldrich - 598135

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