2,4-Difluorophenylglyoxal hydrate

Base Information

• Chemical Name: 2,4-Difluorophenylglyoxal hydrate
• CAS No.: 79784-36-4
• Molecular Formula: C8H4 F2 O2
• Molecular Weight: 170.115
• Hs Code.: 2912190090
• DSSTox Substance ID: DTXSID50382025
• Mol file: 79784-36-4.mol

Synonyms:2,4-DIFLUOROPHENYLGLYOXAL HYDRATE;79784-36-4;1049754-94-0;2-(2,4-difluorophenyl)-2-oxoacetaldehyde hydrate;2,4-Difluorophenylglyoxal monohydrate;2-(2,4-difluorophenyl)-2-oxoacetaldehyde;hydrate;MFCD04038287;SCHEMBL2325340;DTXSID50382025;BILNRTMGRXGXSV-UHFFFAOYSA-N;AKOS005254451;DS-3480;AM20060958;FT-0641732;2-(2,4-difluorophenyl)-2-oxoacetaldehydehydrate;A896100

Chemical Property of 2,4-Difluorophenylglyoxal hydrate

Chemical Property:

• Vapor Pressure: 0.121mmHg at 25°C
• Melting Point: 51-54°C
• Boiling Point: 219.2°C at 760 mmHg
• Flash Point: 82.4°C
• PSA: 43.37000
• LogP: 1.28210
• Storage Temp.: 2-8°C
• Water Solubility.: Soluble in water.
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 188.02850037
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

99% ^*data from raw suppliers

2,4-Difluorophenylglyoxal monohydrate 95.0% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)F)C(=O)C=O.O
• Uses: Used in the synthesis of biologically active 1,2,4-triazine derivatives. Also used as pharmaceutical intermediate.

Technology Process of 2,4-Difluorophenylglyoxal hydrate

There total 2 articles about 2,4-Difluorophenylglyoxal hydrate 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: 79.0%

2',4'-difluoroacetophenone (364-83-0) → 2-(2,4-difluorophenyl)-2-oxoacetaldehyde (79784-36-4)

Guidance literature:

With selenium(IV) oxide; In 1,4-dioxane; water; for 6h; Heating;

Reference yield:

1,3-Difluorobenzene (372-18-9) → 2-(2,4-difluorophenyl)-2-oxoacetaldehyde (79784-36-4)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / CS₂

2: 79 percent / selenium dioxide / dioxane; H₂O / 6 h / Heating

With aluminium trichloride; selenium(IV) oxide; In 1,4-dioxane; carbon disulfide; water;

Reference yield: 98.0%

2-(2,4-difluorophenyl)-2-oxoacetaldehyde (79784-36-4) + 4-Aminobenzonitrile (873-74-5) → N-(4-cyanophenyl)-2-(2,4-difluorophenyl)-2-oxoacetamide (1382223-62-2)

Guidance literature:

With pyridine; [2,2]bipyridinyl; copper(I) bromide; In toluene; at 90 ℃; for 12h; under 760.051 Torr;

DOI:10.1021/ol301130u

upstream raw materials:

2',4'-difluoroacetophenone

1,3-Difluorobenzene

Downstream raw materials:

5-(2,4-Difluoro-phenyl)-1-phenyl-imidazolidine-2,4-dione

Methyl 7-bromo-3-(2,4-difluorophenyl)-6-(methyloxy)-5-quinoxalinecarboxylate

N-(4-cyanophenyl)-2-(2,4-difluorophenyl)-2-oxoacetamide

Refernces

• 1、 Joshi, Krishna C.,Dubey, Kalpana,Dandia, Anshu. "FLUORINE CONTAINING BIOACTIVE HETEROCYCLES PART III : SYNTHESIS OF SOME NEW FLUORINE CONTAINING PHENYLGLYOXALS AND 1,2,4-TRIAZINE DERIVATIVES". . p. 1545 - 1553. Retrieved 2007/10/02.