1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene

• CAS: 40230-95-3
• Catalog Number: ACM40230953
• Category: Alkynyl
• Molecular Weight: 242.31
• Molecular Formula: C₁₂H₁₃F₃Si
• Synonyms: 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene, 40230-95-3, [4-(Trifluoromethyl)phenyl](trimethylsilyl)acetylene, ACMC-20ap0b, AC1N4HCW, SureCN3348211, 563439_ALDRICH, Trimethyl-[2-[4-(trifluoromethyl)phenyl]ethynyl]silane, CTK8C6192, AKOS015889149, BP-12635, I01-17068
• IUPAC Name: trimethyl-[2-[4-(trifluoromethyl)phenyl]ethynyl]silane
• Canonical SMILES: C[Si](C)(C)C#CC1=CC=C(C=C1)C(F)(F)F
• InChI Key: FHGNUAFFHLVAJP-UHFFFAOYSA-N
• Boiling Point: 80ºC0.1 mm Hg(lit.)
• Flash Point: 135 °F
• Density: 1.029 g/mL at 25ºC(lit.)
• Exact Mass: 242.07400
• Hazard Statements: H319-H413
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• RIDADR: NONH for all modes of transport
• Safety Description: 24/25
• Symbol: GHS07
• WGK Germany: 3

Custom Q&A

What is the molecular formula of 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene?

The molecular formula is C12H13F3Si.

When was 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene created and modified?

It was created on September 13, 2005, and modified on November 25, 2023.

What is the IUPAC name of 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene?

The IUPAC name is trimethyl-[2-[4-(trifluoromethyl)phenyl]ethynyl]silane.

What is the InChIKey of 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene?

The InChIKey is FHGNUAFFHLVAJP-UHFFFAOYSA-N.

How many hydrogen bond acceptor count does 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene have?

It has 3 hydrogen bond acceptor counts.

What is the exact mass and monoistopic mass of 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene?

The exact mass and monoistopic mass are 242.07386144 g/mol.

How many rotatable bond count does 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene have?

It has 2 rotatable bond counts.

What is the topological polar surface area of 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene?

The topological polar surface area is 0Ų.

How many defined atom stereocenter count does 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene have?

It has 0 defined atom stereocenter counts.

Is the compound canonicalized for 1-[(Trimethylsilyl)ethynyl]-4-(trifluoromethyl)benzene?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 402-43-7
• 1066-54-2

• 40230-95-3

Reference: [1]Shimada, Toyoshi; Mukaide, Kotaro; Shinohara, Akihiro; Han, Jin Wook; Hayashi, Tamio
[Journal of the American Chemical Society, 2002, vol. 124, # 8, p. 1584 - 1585]

Upstream Synthesis Route 2

• 455-13-0
• 1066-54-2

• 40230-95-3

Reference: [1]Gottardo, Christine; Aguirre, Andrea
[Tetrahedron Letters, 2002, vol. 43, # 39, p. 7091 - 7094]

Downstream Synthesis Route 1

• 40230-95-3

• 1242770-50-8

Reference: [1] Chemistry Letters, 2013, vol. 42, # 10, p. 1128 - 1130

Downstream Synthesis Route 2

• 40230-95-3

• 705-31-7

Reference: [1]Ervik, Karina; Vidar Hansen, Trond
[Tetrahedron Letters, 2022]

* For details of the synthesis route, please refer to the original source to ensure accuracy.