triethoxy[4-(trifluoromethyl)phenyl]silane

• ChemBase ID: 139591
• Molecular Formular: C13H19F3O3Si
• Molecular Mass: 308.3688696
• Monoisotopic Mass: 308.10555566
• SMILES: CCO[Si](c1ccc(cc1)C(F)(F)F)(OCC)OCC
• Canonical SMILES: CCO[Si](c1ccc(cc1)C(F)(F)F)(OCC)OCC
• InChI: InChI=1S/C13H19F3O3Si/c1-4-17-20(18-5-2,19-6-3)12-9-7-11(8-10-12)13(14,15)16/h7-10H,4-6H2,1-3H3
• InChIKey: PBTDWUVVCOLMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethoxy[4-(trifluoromethyl)phenyl]silane
• IUPAC Traditional name: triethoxy[4-(trifluoromethyl)phenyl]silane
• Synonyms: Triethoxy[4-(trifluoromethyl)phenyl]silane; 三乙氧基[4-(三氟甲基)苯基]硅烷

Database IDs

• CAS Number: 188748-63-2
• MDL Number: MFCD05664372
• PubChem SID: 24882295; 162233839
• PubChem CID: 11858742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1326
• LogD (pH = 7.4): 4.1326
• Log P: 4.1326
• Molar Refractivity: 66.8345 cm^3
• Polarizability: 27.544247 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91 °C/0.2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.098 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CF3C6H4Si(OC2H5)2

DETAILS

Sigma Aldrich - 630438

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