3-(Trifluoromethylthio)benzyl alcohol

Base Information

• Chemical Name: 3-(Trifluoromethylthio)benzyl alcohol
• CAS No.: 82174-08-1
• Molecular Formula: C8H7F3OS
• Molecular Weight: 208.204
• Hs Code.: 2930909090
• European Community (EC) Number: 812-869-0
• DSSTox Substance ID: DTXSID80380690
• Wikidata: Q82171091
• Mol file: 82174-08-1.mol

Synonyms:3-(Trifluoromethylthio)benzyl alcohol;82174-08-1;[3-(trifluoromethylsulfanyl)phenyl]methanol;{3-[(trifluoromethyl)sulfanyl]phenyl}methanol;(3-((Trifluoromethyl)thio)phenyl)methanol;SCHEMBL2692232;DTXSID80380690;MFCD00236341;(3-(trifluoromethylthio)phenyl)methanol;(3-trifluoromethylsulfanyl-phenyl)-methanol;CS-0247923;FT-0613965;EN300-378855;A840263

Chemical Property of 3-(Trifluoromethylthio)benzyl alcohol

Chemical Property:

• Refractive Index: 1.5
• Boiling Point: 194.6±40.0 °C(Predicted)
• PKA: 14.02±0.10(Predicted)
• PSA: 45.53000
• Density: 1.38±0.1 g/cm3(Predicted)
• LogP: 2.79080
• Sensitive.: Stench
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 208.01697050
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98%min ^*data from raw suppliers

3-(Trifluoromethylthio)benzyl alcohol 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)SC(F)(F)F)CO

Technology Process of 3-(Trifluoromethylthio)benzyl alcohol

There total 3 articles about 3-(Trifluoromethylthio)benzyl alcohol 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: 78.0%

→ 3-<(trifluoromethyl)thio>benzyl alcohol (82174-08-1)

Guidance literature:

Reference yield: 58.0%

N,4-dimethyl-N-[(trifluoromethyl)-sulfanyl]benzene-1-sulfonamide + [3-(hydroxymethyl)phenyl]boronic acid (87199-15-3) → 3-<(trifluoromethyl)thio>benzyl alcohol (82174-08-1)

Guidance literature:

With copper(l) iodide; 4,4'-dimethyl-2,2'-bipyridines; In diethylene glycol dimethyl ether; water; at 20 ℃; for 15h;

DOI:10.1002/chem.201502338

Reference yield: 55.0%

3-(trifluoromethylthio)benzoic acid (946-65-6) → 3-<(trifluoromethyl)thio>benzyl alcohol (82174-08-1)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; diethyl ether; for 6h; Heating;

DOI:10.1021/jm00350a012

upstream raw materials:

3-(trifluoromethylthio)benzoic acid

[3-(hydroxymethyl)phenyl]boronic acid

Downstream raw materials:

2-<3-<(trifluoromethyl)thio>phenyl>ethylamine

C₁₈H₁₉F₆N₃O₄S₄

<3-<(trifluoromethyl)thio>phenyl>acetonitrile

3-<(trifluoromethyl)thio>benzyl chloride

Refernces

• 1、 -. "N-HYDROXYAMIDE DERIVATIVES POSSESSING ANTIBACTERIAL ACTIVITY". Page 131. . Retrieved 2010/11/30.