3-Ethynyl-α,α,α-trifluorotoluene

• CAS: 705-28-2
• Catalog Number: ACM705282
• Category: Alkynyl
• Molecular Weight: 170.13
• Molecular Formula: C9H5F3
• Synonyms: 3-Ethynylbenzotrifluoride, 3-(Trifluoromethyl)phenylacetylene, 1-ethynyl-3-(trifluoromethyl)benzene, 705-28-2, 3-Ethynyl-alpha,alpha,alpha-trifluorotoluene, 3-Ethynyl-a,a,a-trifluorotoluene, AC1MCTEV, PubChem10443, 557331_ALDRICH, CTK5J0616, MolPort-001-776-230, PC5947, SBB088373, 3-ethynyl-1-(trifluoromethyl)benzene, AKOS005257066, 1-Ethynyl-3-(trifluoromethyl)-Benzene, AG-A-54320, KB-27926, FT-0694624, A19086
• IUPAC Name: 1-ethynyl-3-(trifluoromethyl)benzene
• Canonical SMILES: C#CC1=CC(=CC=C1)C(F)(F)F
• InChI Key: PAHXLHWOHJTWRU-UHFFFAOYSA-N
• Boiling Point: 146ºC
• Flash Point: 21ºC
• Density: 1.178
• Exact Mass: 170.03400
• Hazard Statements: H315-H319-H335
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• RIDADR: UN 1993C 3 / PGIII
• Safety Description: S16-S26-S36-S45
• Symbol: GHS07

Synthetic Use

Upstream Synthesis Route 1

• 40230-93-1

• 705-28-2

Reference: [1]Ervik, Karina; Vidar Hansen, Trond
[Tetrahedron Letters, 2022, vol. 100]

Upstream Synthesis Route 2

• 401-06-9

• 705-28-2

Reference: [1]Kodaira, Kazuo; Okuhara, Kunio
[Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632]
[2]Okuhara, K.; Kodaira, K.
[Journal of Fluorine Chemistry, 1983, vol. 23, p. 497]

Downstream Synthesis Route 1

• 705-28-2

• 33675-55-7

Reference: [1]Xu, Wei; Chen, Qing-Yun
[Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9421 - 9427]
[2]Verploegh,M.C. et al.
[Recueil des Travaux Chimiques des Pays-Bas, 1971, vol. 90, p. 765 - 778]

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