triethoxy(4-methylphenyl)silane

• ChemBase ID: 139327
• Molecular Formular: C13H22O3Si
• Molecular Mass: 254.39748
• Monoisotopic Mass: 254.1338211
• SMILES: CCO[Si](c1ccc(cc1)C)(OCC)OCC
• Canonical SMILES: CCO[Si](c1ccc(cc1)C)(OCC)OCC
• InChI: InChI=1S/C13H22O3Si/c1-5-14-17(15-6-2,16-7-3)13-10-8-12(4)9-11-13/h8-11H,5-7H2,1-4H3
• InChIKey: PADYPAQRESYCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethoxy(4-methylphenyl)silane
• IUPAC Traditional name: triethoxy(4-methylphenyl)silane
• Synonyms: Triethoxy-p-tolylsilane; 三乙氧基对甲基苯硅烷

Database IDs

• CAS Number: 18412-57-2
• MDL Number: MFCD04974099
• PubChem SID: 162233575; 24881345
• PubChem CID: 4670738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.717
• LogD (pH = 7.4): 3.717
• Log P: 3.717
• Molar Refractivity: 65.902 cm^3
• Polarizability: 28.138847 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106 °C/1.8 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(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)3SiC6H4CH3

DETAILS

Sigma Aldrich - 591572

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