trimethyl({2-[3-(trifluoromethyl)phenyl]ethynyl})silane

• ChemBase ID: 151598
• Molecular Formular: C12H13F3Si
• Molecular Mass: 242.3123296
• Monoisotopic Mass: 242.07386161
• SMILES: C[Si](C)(C)C#Cc1cccc(c1)C(F)(F)F
• Canonical SMILES: C[Si](C#Cc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C12H13F3Si/c1-16(2,3)8-7-10-5-4-6-11(9-10)12(13,14)15/h4-6,9H,1-3H3
• InChIKey: LHWMUAXYSGPPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({2-[3-(trifluoromethyl)phenyl]ethynyl})silane
• IUPAC Traditional name: trimethyl({2-[3-(trifluoromethyl)phenyl]ethynyl})silane
• Synonyms: 1-(3′-Trifluoromethylphenyl)-2-(trimethylsilyl)acetylene; 1-[(Trimethylsilyl)ethynyl]-3-(trifluoromethyl)benzene; 1-(3′-三氟甲基苯基)-2-(三甲基硅基)乙炔; 1-[(三甲基硅基)乙炔基]-3-(三氟甲基)苯

Database IDs

• CAS Number: 40230-93-1
• MDL Number: MFCD03701551
• PubChem SID: 162245750; 24880052
• PubChem CID: 4281885

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9286
• LogD (pH = 7.4): 4.9286
• Log P: 4.9286
• Molar Refractivity: 52.2683 cm^3
• Polarizability: 22.379387 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52 °C/0.5 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.036 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4760(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: 98%
• Linear Formula: CF3C6H4C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 562661

Packaging
5 mL in glass bottle