4-(Trifluoromethylthio)benzaldehyde

Base Information

• Chemical Name: 4-(Trifluoromethylthio)benzaldehyde
• CAS No.: 4021-50-5
• Molecular Formula: C8H5F3OS
• Molecular Weight: 206.188
• Hs Code.: 2930909090
• European Community (EC) Number: 670-301-5
• DSSTox Substance ID: DTXSID90380681
• Nikkaji Number: J2.649.856B
• Wikidata: Q72513021
• Mol file: 4021-50-5.mol

Synonyms:4-(Trifluoromethylthio)benzaldehyde;4021-50-5;4-((Trifluoromethyl)thio)benzaldehyde;4-(trifluoromethylsulfanyl)benzaldehyde;4-[(trifluoromethyl)sulfanyl]benzaldehyde;4-[(trifluoromethyl)thio]benzaldehyde;Benzaldehyde, 4-[(trifluoromethyl)thio]-;MFCD00129191;4-trifluomethylthio benzoldehye;SCHEMBL833952;DTXSID90380681;4-(trifluoromethyl)thiobenzaldehyde;BBL100532;STL554326;4-trifluoromethylsulfanyl-benzaldehyde;AKOS005254548;AM62291;FS-4245;4-(Trifluoromethylthio)benzaldehyde, 90%;4-[(trifluoromethyl)sulphanyl]benzaldehyde;FT-0617326;T2405;EN300-23909;A824984;Z166646638

Chemical Property of 4-(Trifluoromethylthio)benzaldehyde

Chemical Property:

• Appearance/Colour: WHITE TO YELLOW SOLID OR LIQUID
• Vapor Pressure: 0.796mmHg at 25°C
• Melting Point: 29-31 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)
• Boiling Point: 182.802 °C at 760 mmHg
• Flash Point: 64.357 °C
• PSA: 42.37000
• Density: 1.375 g/cm³
• LogP: 3.11100
• Storage Temp.: Room temperature.
• Sensitive.: Stench
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 206.00132044
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

98% ^*data from raw suppliers

4-(Trifluoromethylthio)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=O)SC(F)(F)F

Technology Process of 4-(Trifluoromethylthio)benzaldehyde

There total 11 articles about 4-(Trifluoromethylthio)benzaldehyde 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: 81.0%

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

Guidance literature:

With 1-methyl-1H-imidazole; [2,2]bipyridinyl; 2,2,6,6-tetramethyl-piperidine-N-oxyl; TPGS-750-M; copper(I) bromide; In water; at 20 ℃; for 21h;

DOI:10.1039/c4cc05163g

Reference yield: 80.0%

(2,2'-bipyride-kN1,kN1')(1,1,1-trifluoromethanethiolato-kS)-copper (1413732-47-4) + 4-formylphenylboronic acid, (87199-17-5) → 4-(trifluoromethylthio)benzaldehyde (4021-50-5)

Guidance literature:

With oxygen; In 1-methyl-pyrrolidin-2-one; at 20 ℃; for 1h;

DOI:10.1016/j.jfluchem.2017.01.007

Reference yield: 69.0%

4-[(trifluoromethyl)sulphanyl]benzenecarbonitrile (332-26-3) → 4-(trifluoromethylthio)benzaldehyde (4021-50-5)

Guidance literature:

With diisobutylaluminium hydride; In toluene; at -30 ℃;

DOI:10.1248/cpb.48.694

upstream raw materials:

4-(trifluoromethylthio)benzyl bromide

4-[(trifluoromethyl)sulphanyl]benzenecarbonitrile

4-trifluoromethylthiotoluene

4-formylphenylboronic acid,

Downstream raw materials:

1-(4-((trifluoromethyl)thio)phenyl)ethan-1-ol

3-(4-trifluoromethylsulfanyl-phenyl)-acrylic acid

N-Cyclohexyl-N-[(2,6-dimethyl-phenylcarbamoyl)-(4-trifluoromethanesulfonyl-phenyl)-methyl]-benzamide

[2-(Benzoyl-cyclohexyl-amino)-2-(4-trifluoromethanesulfonyl-phenyl)-acetylamino]-acetic acid ethyl ester

Refernces

• 1、 Kim, Hun Young,Oh, Kyungsoo,Si, Tengda. "One-Pot Direct Oxidation of Primary Amines to Carboxylic Acids through Tandem ortho-Naphthoquinone-Catalyzed and TBHP-Promoted Oxidation Sequence". supporting information. p. 18150 - 18155. Retrieved 2021/12/09.
• 2、 Yang, Yi,Xu, Long,Yu, Siqi,Liu, Xiaoqiang,Zhang, Yu,Vicic, David A.. "Triphenylphosphine-Mediated Deoxygenative Reduction of CF3SO2Na and Its Application for Trifluoromethylthiolation of Aryl Iodides". supporting information. p. 858 - 863. Retrieved 2016/01/16.