2-(trimethylsilyl)phenyl trifluoromethanesulfonate

• ChemBase ID: 150031
• Molecular Formular: C10H13F3O3SSi
• Molecular Mass: 298.3541296
• Monoisotopic Mass: 298.03067647
• SMILES: C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1ccccc1[Si](C)(C)C
• InChI: InChI=1S/C10H13F3O3SSi/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h4-7H,1-3H3
• InChIKey: XBHPFCIWRHJDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethylsilyl)phenyl trifluoromethanesulfonate
• IUPAC Traditional name: 2-(trimethylsilyl)phenyl trifluoromethanesulfonate
• Synonyms: 2-(Trimethylsilyl)phenyl trifluoromethanesulfonate; 2-(三甲基硅)苯基三氟甲烷磺酸盐

Database IDs

• CAS Number: 88284-48-4
• MDL Number: MFCD00799598
• PubChem SID: 24870661; 162244193
• PubChem CID: 3384007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9062
• LogD (pH = 7.4): 4.9062
• Log P: 4.9062
• Molar Refractivity: 57.3054 cm^3
• Polarizability: 24.943264 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/2 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.229 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CF3SO3C6H4Si(CH3)3

DETAILS

Sigma Aldrich - 470430

Packaging
1, 5 g in glass bottle