2-(2,4,5-Trifluorophenyl)acetaldehyde

Base Information

• Chemical Name: 2-(2,4,5-Trifluorophenyl)acetaldehyde
• CAS No.: 111991-20-9
• Molecular Formula: C8H5 F3 O
• Molecular Weight: 174.122
• Hs Code.: 2913000090
• DSSTox Substance ID: DTXSID60695178
• Wikidata: Q82624266
• Mol file: 111991-20-9.mol

Synonyms:111991-20-9;2-(2,4,5-TRIFLUOROPHENYL)ACETALDEHYDE;(2,4,5-Trifluorophenyl)acetaldehyde;Benzeneacetaldehyde,2,4,5-trifluoro-;SCHEMBL2556351;DTXSID60695178;2,4,5-Trifluorophenyl acetaldehyde;AKOS006307931;Benzeneacetaldehyde, 2,4,5-trifluoro-;CS-0266379;EN300-1725348

Chemical Property of 2-(2,4,5-Trifluorophenyl)acetaldehyde

Chemical Property:

• Boiling Point: 196.8±35.0 °C(Predicted)
• PSA: 17.07000
• Density: 1.317±0.06 g/cm3(Predicted)
• LogP: 1.84530
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 174.02924926
• Heavy Atom Count: 12
• Complexity: 162

Purity/Quality:

98%Min ^*data from raw suppliers

2-(2,4,5-Trifluorophenyl)acetaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1F)F)F)CC=O
• Uses: 2-(2,4,5-Trifluorophenyl)acetaldehyde is derived from 2,4,5-Trifluorobenzeneacetic Acid (T792625), which is used in the synthesis of EGFR/ErbB-2-kinase inhibitors. Also used in the synthesis of new imidazopyrazinone derivatives as potnetial dipeptidyl peptidase IV inhibitors.

Technology Process of 2-(2,4,5-Trifluorophenyl)acetaldehyde

There total 8 articles about 2-(2,4,5-Trifluorophenyl)acetaldehyde 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-(2,4,5-trifluorophenyl)acetaldehyde (111991-20-9)

Guidance literature:

With 4-methyl-morpholine; 1,3,5-Triazine; 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium chloride hydrate; In tetrahydrofuran; water; at 25 ℃; for 1h;

With 5%-palladium/activated carbon; hydrogen; In tetrahydrofuran; water; at 25 ℃; for 19h; under 760.051 Torr;

Reference yield: 94.0%

2-(2,4,5-trifluorophenyl)ethanol (883267-70-7) → 2-(2,4,5-trifluorophenyl)acetaldehyde (111991-20-9)

Guidance literature:

With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; potassium bromide; In dichloromethane; water; at 0 ℃; for 1h;

Reference yield:

1,2,4-trifluoro-5-(2-methoxyethenyl)benzene → 2-(2,4,5-trifluorophenyl)acetaldehyde (111991-20-9)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 20 ℃; for 6h;

DOI:10.1016/j.tetlet.2012.04.025

upstream raw materials:

2,4,5-trifluorobenzaldehyde

(2,4,5-trifluorophenyl)acetic acid

2-(2,4,5-trifluorophenyl)ethanol

2,4,5-trifluorophenylacetic acid methyl ester

Downstream raw materials:

sitagliptin phosphate

(R,R)-N-benzyl-N-(α-methylbenzyl)-1-(2',4',5'-trifluorophenyl)-4-oxo-4-{3''-(trifluoromethyl)-5'',6''-dihydro-1'',2'',4''-triazolo[4,3-α]pyrazin-7''(8''H)-yl}butan-2-amine

sitagliptin

tert-butyl (E)-4-(2',4',5'-trifluorophenyl)but-2-enoate

Refernces

• 1、 -. "A method for preparing 2, 4, 5 - trifluorobenzene acetic acid (by machine translation)". Paragraph 0098-0103. . Retrieved 2018/12/03.
• 2、 -. "METHOD FOR PRODUCING ALDEHYDE". Paragraph 0016; 0017-0018. . Retrieved 2017/05/27.