3-[(Trifluoromethyl)sulfanyl]propanoic acid

Base Information

• Chemical Name: 3-[(Trifluoromethyl)sulfanyl]propanoic acid
• CAS No.: 29271-33-8
• Molecular Formula: C4H5F3O2S
• Molecular Weight: 174.144
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID30510440
• Wikidata: Q82368728
• Mol file: 29271-33-8.mol

Synonyms:29271-33-8;3-[(trifluoromethyl)sulfanyl]propanoic acid;Propanoic acid, 3-[(trifluoromethyl)thio]-;3-(Trifluoromethylsulfanyl)propanoic acid;3-[(trifluoromethyl)thio]propanoic acid;SCHEMBL8995332;DTXSID30510440;OOVGGQBKEHHKGB-UHFFFAOYSA-N;MFCD11099524;3-(Trifluoromethylthio)propanoic acid;AKOS009304624;3-[(trifluoromethyl)sulfanyl]propanoicacid;EN300-37282;Z381191544

Chemical Property of 3-[(Trifluoromethyl)sulfanyl]propanoic acid

Chemical Property:

• PSA: 62.60000
• LogP: 1.71410
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 173.99623506
• Heavy Atom Count: 10
• Complexity: 122

Purity/Quality:

99% ^*data from raw suppliers

3-[(trifluoromethyl)sulfanyl]propanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CSC(F)(F)F)C(=O)O

Technology Process of 3-[(Trifluoromethyl)sulfanyl]propanoic acid

There total 4 articles about 3-[(Trifluoromethyl)sulfanyl]propanoic acid 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: 99.0%

Langlois reagent (2926-29-6) + 3-mercaptopropionic acid (107-96-0) → 3-(trifluoromethylthio)propanoic acid (29271-33-8)

Guidance literature:

With iodine pentoxide; In dimethyl sulfoxide; at 110 ℃; for 24h;

DOI:10.1039/c5cy01561h

Reference yield: 89.0%

N-trifluoromethyl-N-nitrosotrifluoromethanesulfon-amide (99964-09-7) + 3-mercaptopropionic acid (107-96-0) → 3-(trifluoromethylthio)propanoic acid (29271-33-8)

Guidance literature:

In acetonitrile; for 4h; Irradiation;

DOI:10.1246/bcsj.59.447

Reference yield: 50.0%

3,3'-dithiobis(propionic acid) (1119-62-6) + N-Trifluoromethyl-N-nitrosobenzenesulfonamide (80783-62-6) → 3-(trifluoromethylthio)propanoic acid (29271-33-8)

Guidance literature:

With dimethylglyoxal; In acetone; for 3.5h; Irradiation;

DOI:10.1016/S0040-4039(00)87745-X

upstream raw materials:

3,3'-dithiobis(propionic acid)

N-Trifluoromethyl-N-nitrosobenzenesulfonamide

N-trifluoromethyl-N-nitrosotrifluoromethanesulfon-amide

3-mercaptopropionic acid