trimethyl({2-[4-(trifluoromethyl)phenyl]ethynyl})silane

• ChemBase ID: 151898
• Molecular Formular: C12H13F3Si
• Molecular Mass: 242.3123296
• Monoisotopic Mass: 242.07386161
• SMILES: C[Si](C)(C)C#Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C#C[Si](C)(C)C)(F)F
• InChI: InChI=1S/C12H13F3Si/c1-16(2,3)9-8-10-4-6-11(7-5-10)12(13,14)15/h4-7H,1-3H3
• InChIKey: FHGNUAFFHLVAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({2-[4-(trifluoromethyl)phenyl]ethynyl})silane
• IUPAC Traditional name: trimethyl({2-[4-(trifluoromethyl)phenyl]ethynyl})silane
• Synonyms: [4-(Trifluoromethyl)phenyl](trimethylsilyl)acetylene; 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene; [4-(三氟甲基)苯基](三甲基硅基)乙炔; 1-[(三甲基硅基)乙炔基]-4-(三氟甲基)苯

Database IDs

• CAS Number: 40230-95-3
• MDL Number: MFCD03427266
• PubChem SID: 24880099; 162246044
• PubChem CID: 4178887

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: 22.37924 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/0.1 mmHg(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 1.029 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4760(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H4CF3C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 563439

Packaging
5 mL in glass bottle