triethoxy(4-methoxyphenyl)silane

• ChemBase ID: 139611
• Molecular Formular: C13H22O4Si
• Molecular Mass: 270.39688
• Monoisotopic Mass: 270.12873572
• SMILES: CCO[Si](c1ccc(cc1)OC)(OCC)OCC
• Canonical SMILES: CCO[Si](c1ccc(cc1)OC)(OCC)OCC
• InChI: InChI=1S/C13H22O4Si/c1-5-15-18(16-6-2,17-7-3)13-10-8-12(14-4)9-11-13/h8-11H,5-7H2,1-4H3
• InChIKey: VIJXFDYNPXVYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethoxy(4-methoxyphenyl)silane
• IUPAC Traditional name: triethoxy(4-methoxyphenyl)silane
• Synonyms: Triethoxy(4-methoxyphenyl)silane; 三乙氧基(4-甲氧苯基)硅烷

Database IDs

• CAS Number: 21130-91-6
• MDL Number: MFCD05665142
• PubChem SID: 24881664; 162233859
• PubChem CID: 11184810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9971
• LogD (pH = 7.4): 2.9971
• Log P: 2.9971
• Molar Refractivity: 67.324 cm^3
• Polarizability: 28.90403 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128 °C/3 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.030 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(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: 97%
• Linear Formula: (C2H5O)3SiC6H4OCH3

DETAILS

Sigma Aldrich - 597015

Application
A silicon-based nucleophile shown to be reactive in Pd-catalyzed cross-coupling reactions.1
Packaging
5, 20 g in glass bottle