triethoxy(pentafluorophenyl)silane

• ChemBase ID: 93615
• Molecular Formular: C12H15F5O3Si
• Molecular Mass: 330.323216
• Monoisotopic Mass: 330.07106197
• SMILES: [Si](c1c(c(c(c(c1F)F)F)F)F)(OCC)(OCC)OCC
• Canonical SMILES: CCO[Si](c1c(F)c(F)c(c(c1F)F)F)(OCC)OCC
• InChI: InChI=1S/C12H15F5O3Si/c1-4-18-21(19-5-2,20-6-3)12-10(16)8(14)7(13)9(15)11(12)17/h4-6H2,1-3H3
• InChIKey: QALDFNLNVLQDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethoxy(pentafluorophenyl)silane
• IUPAC Traditional name: triethoxy(pentafluorophenyl)silane
• Synonyms: (Pentafluorophenyl)triethoxysilane; (Triethoxysilyl)perfluorobenzene; (Pentafluorophenyl)triethoxysilane; (五氟苯基)三乙氧基硅烷

Database IDs

• CAS Number: 20083-34-5
• MDL Number: MFCD03411257
• PubChem SID: 24881410; 162080300
• PubChem CID: 2782625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9473
• LogD (pH = 7.4): 3.9473
• Log P: 3.9473
• Molar Refractivity: 61.9428 cm^3
• Polarizability: 25.395247 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C/1.5mm; 69 °C/0.07 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.242 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Irritant
• 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: C6F5Si(OC2H5)3

DETAILS

Sigma Aldrich - 592757

Application
A silicon-based nucleophile shown to be reactive in Pd-catalyzed cross-coupling reactions.1
Packaging
5, 10 g in glass bottle