2,2,2-Trifluoroethanethiol

Base Information

• Chemical Name: 2,2,2-Trifluoroethanethiol
• CAS No.: 1544-53-2
• Molecular Formula: C2H3 F3 S
• Molecular Weight: 116.107
• Hs Code.: 2930909090
• European Community (EC) Number: 628-742-6
• DSSTox Substance ID: DTXSID30399717
• Nikkaji Number: J667.260D
• Wikidata: Q82202415
• Mol file: 1544-53-2.mol

Synonyms:2,2,2-trifluoroethanethiol

Chemical Property of 2,2,2-Trifluoroethanethiol

Chemical Property:

• Vapor Pressure: 7.85 psi ( 20 °C)
• Melting Point: 51.3-52.3 °C
• Refractive Index: n20/D 1.352(lit.)
• Boiling Point: 34-35 °C(lit.)
• PKA: 7.60±0.10(Predicted)
• Flash Point: −11 °F
• PSA: 38.80000
• Density: 1.305 g/mL at 25 °C(lit.)
• LogP: 1.47850
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 115.99075576
• Heavy Atom Count: 6
• Complexity: 38.5

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,2,2-Trifluoroethanethiol 95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F+,Xn
• Statements: 12-20/21/22-36/37/38
• Safety Statements: 16-33-38

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(F)(F)F)S

Technology Process of 2,2,2-Trifluoroethanethiol

There total 16 articles about 2,2,2-Trifluoroethanethiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

2,2,2-trifluoroethylthiomethylbenzene (77745-03-0) → 2,2,2-trifluoroethanethiol (1544-53-2)

Guidance literature:

With phosphorus pentoxide; at 150 - 180 ℃;

DOI:10.1007/s11172-006-0399-4

Reference yield: 72.0%

S-(2,2,2-trifluoroethyl) ethanethioate (14897-48-4) → 2,2,2-trifluoroethanethiol (1544-53-2)

Guidance literature:

With sodium; ethylene glycol; for 2h; Inert atmosphere; Reflux;

DOI:10.1016/j.jfluchem.2018.02.014

Reference yield: 14.0%

→ (+-)-endo-2-(2,2,2,-Trifluoroethylthio)-3-(1-azabicyclo[3.2.1]octyl-6-oxy)pyrazine + 2,2,2-trifluoroethanethiol (1544-53-2)

Guidance literature:

upstream raw materials:

2,2,2-Trifluoroacetaldehyde

S-(2,2,2-trifluoroethyl) ethanethioate

2,2,2-trifluoroethylthiomethylbenzene

2-(morpholin-4-yl)ethanol

Downstream raw materials:

S-(2,2,2-trifluoroethyl) ethanethioate

para-nitrobenzenethiol

1-(2,2,2-Trifluorethyl)-2,4-dinitro-phenyl-disulfid

2,2,2-Trifluoroethanesulfonyl chloride

Refernces

• 1、 Menczinger, Bálint,Nemes, Anikó,Szíjjártó, Csongor,Rábai, József. "Preparation of (perfluoroalkyl)alkane thiols via Zemplén deacylation of fluorous (perfluoroalkyl)alkyl thioacetates". . p. 70 - 77. Retrieved 2018.
• 2、 Menczinger, Bálint,Nemes, Anikó,Szabó, Dénes,Schlosser, Gitta,Jernei, Tamás,Csámpai, Antal,Rábai, József. "Synthesis of aryl 2,2,2-trifluoroethyl sulfides". . . Retrieved 2020/01/28.
• 3、 Sizov,Kovregin,Serdyuk,Vorob'ev,Porosyatnikov,Tsvetkov,Korneev,Ermolov. "Synthesis and reactivity of fluorine-containing thiols and thioacyl halides". . p. 1200 - 1208. Retrieved 2008/02/02.