4-(Trifluoromethylthio)benzyl alcohol

Base Information

• Chemical Name: 4-(Trifluoromethylthio)benzyl alcohol
• CAS No.: 56456-52-1
• Molecular Formula: C₈H₇F₃OS
• Molecular Weight: 208.204
• Hs Code.: 2930909090
• European Community (EC) Number: 671-796-0
• DSSTox Substance ID: DTXSID40380691
• Wikidata: Q72513060
• Mol file: 56456-52-1.mol

Synonyms:4-(Trifluoromethylthio)benzyl alcohol;56456-52-1;[4-(trifluoromethylsulfanyl)phenyl]methanol;(4-((trifluoromethyl)thio)phenyl)methanol;(4-(Trifluoromethylthio)phenyl)methanol;[4-(trifluoromethylthio)phenyl]methanol;4-trifluomethylthio benzyl alcohol;4-trifluoromethylthiobenzyl alcohol;{4-[(trifluoromethyl)sulfanyl]phenyl}methanol;SCHEMBL95319;DTXSID40380691;GDHTZJFHGYOJDQ-UHFFFAOYSA-N;4-Trifluoromethylsulfanylbenzoic acid;MFCD00236342;4-(Trifluoromethylthio) Benzylalcohol;AKOS000249008;PS-8038;4-(Trifluoromethylthio)benzyl alcohol, 97%;FT-0616953;A831053

Chemical Property of 4-(Trifluoromethylthio)benzyl alcohol

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 1.36mmHg at 25°C
• Melting Point: 49-54 °C(lit.)
• Refractive Index: 1.496
• Boiling Point: 197.5 °C at 760 mmHg
• PKA: 13.96±0.10(Predicted)
• Flash Point: 73.2 °C
• PSA: 45.53000
• Density: 1.38 g/cm³
• LogP: 2.79080
• Sensitive.: Stench
• Solubility.: Chloroform, Dichloromethane
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 208.01697050
• Heavy Atom Count: 13
• Complexity: 152

Purity/Quality:

99.0% ^*data from raw suppliers

4-(Trifluoromethylthio)benzyl alcohol 97% ^*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

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1CO)SC(F)(F)F
• Uses: 4-(Trifluoromethylthio)benzyl alcohol is used for preparation of substituted heteroaryl- and phenylsulfamoyl compounds as peroxisome proliferator activator receptor (PPAR) agonists.

Technology Process of 4-(Trifluoromethylthio)benzyl alcohol

There total 1 articles about 4-(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: 97.0%

4-(trifluoromethylthio)benzaldehyde (4021-50-5) → (4-((trifluoromethyl)thio)phenyl)methanol (56456-52-1)

Guidance literature:

With sodium tetrahydroborate; In ethanol; for 0.5h;

DOI:10.1039/c4cc05163g

Reference yield: 94.0%

(4-((trifluoromethyl)thio)phenyl)methanol (56456-52-1) → C8H7F3O2S

Guidance literature:

With dihydrogen peroxide; trifluoroacetic acid; In water; at 0 ℃; for 48h;

DOI:10.1039/d0ra04621c

Reference yield: 91.0%

(4-((trifluoromethyl)thio)phenyl)methanol (56456-52-1) → 4-(trifluoromethylthio)benzoic acid (330-17-6)

Guidance literature:

With diethylene glycol dimethyl ether; at 70 ℃; for 0.666667h; Sonication;

upstream raw materials:

4-(trifluoromethylthio)benzaldehyde

Downstream raw materials:

4-(trifluoromethylthio)benzaldehyde

4-(trifluoromethylthio)benzoic acid

1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene

Refernces

• 1、 Lipshutz,Hageman,Fennewald,Linstadt,Slack,Voigtritter. "Selective oxidations of activated alcohols in water at room temperature". supporting information. p. 11378 - 11381. Retrieved 2014/11/08.