trimethylsilyl 2-phenylacetate

• ChemBase ID: 145116
• Molecular Formular: C11H16O2Si
• Molecular Mass: 208.32904
• Monoisotopic Mass: 208.09195628
• SMILES: C[Si](C)(C)OC(=O)Cc1ccccc1
• Canonical SMILES: O=C(O[Si](C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C11H16O2Si/c1-14(2,3)13-11(12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: WWCXSUHALKENOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl 2-phenylacetate
• IUPAC Traditional name: trimethylsilyl 2-phenylacetate
• Synonyms: Phenylacetoxytrimethylsilane; 苯基乙酰氧基三甲基硅烷

Database IDs

• CAS Number: 2078-18-4
• MDL Number: MFCD03427271
• PubChem SID: 24880213; 162239326
• PubChem CID: 519815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.167
• LogD (pH = 7.4): 3.167
• Log P: 3.167
• Molar Refractivity: 53.7783 cm^3
• Polarizability: 23.228504 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-97 °C/0.7 mmHg(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(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: C6H5CH2COOSi(CH3)3

DETAILS

Sigma Aldrich - 565156

Packaging
25 g in glass bottle