4-Fluorophenylglyoxal hydrate

Base Information

• Chemical Name: 4-Fluorophenylglyoxal hydrate
• CAS No.: 447-43-8
• Molecular Formula: C8H7FO3
• Molecular Weight: 170.14
• Hs Code.: 2915900090
• European Community (EC) Number: 639-289-9
• DSSTox Substance ID: DTXSID50372087
• Mol file: 447-43-8.mol

Synonyms:4-fluorophenylglyoxal hydrate;447-43-8;2-(4-fluorophenyl)-2-oxoacetaldehyde hydrate;4-Fluorophenyl glyoxal hydrate;7468-86-2;4-fluorophenylglyoxal monohydrate;2-(4-fluorophenyl)-2-oxo-acetaldehyde Hydrate;2-(4-fluorophenyl)-2-oxoacetaldehyde;hydrate;4-Fluorophenylglyoxal 1-hydrate;Benzeneacetaldehyde, 4-fluoro-a-oxo-, monohydrate;SCHEMBL1360217;DTXSID50372087;JZJXSEZCPBRRLU-UHFFFAOYSA-N;MFCD01320770;AKOS005254811;AB09010;FS-4139;2-(4-fluorophenyl)-2-oxoacetaldehydehydrate;AM20060905;FT-0676287;A865823

Chemical Property of 4-Fluorophenylglyoxal hydrate

Chemical Property:

• Melting Point: 80 °C
• Boiling Point: 214.5 °C at 760 mmHg
• PKA: 10.51±0.41(Predicted)
• Flash Point: 80.4 °C
• PSA: 43.37000
• Density: 1.411±0.06 g/cm3(Predicted)
• LogP: 1.14300
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 170.03792224
• Heavy Atom Count: 12
• Complexity: 160

Purity/Quality:

99%, ^*data from raw suppliers

4-Fluorophenylglyoxal monohydrate 95.0% ^*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=C1C(=O)C=O)F.O

Technology Process of 4-Fluorophenylglyoxal hydrate

There total 2 articles about 4-Fluorophenylglyoxal 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: 76.0%

1-(4-fluorophenyl)ethanone (403-42-9) → 1-(4-fluorophenyl)-2,2-dihydroxyethan-1-one (447-43-8)

Guidance literature:

With hydrogen bromide; In dimethyl sulfoxide; at 80 ℃; Reagent/catalyst;

DOI:10.1016/j.cclet.2013.07.017

Reference yield:

(4-fluorophenyl)glyoxal (403-32-7) → 1-(4-fluorophenyl)-2,2-dihydroxyethan-1-one (447-43-8)

Guidance literature:

With water; In benzene;

Reference yield: 94.0%

2-amino-6-fluoro-1,3-benzothiazole (348-40-3) + 4-hydroxy[1]benzopyran-2-one (1076-38-6,92395-12-5) + 1-(4-fluorophenyl)-2,2-dihydroxyethan-1-one (447-43-8) → 3-(7-fluoro-2-(4-fluorophenyl)benzo[d]imidazo[2,1-b]thiazol-3-yl)-4-hydroxy-2H-chromen-2-one

Guidance literature:

With PEG-600; In ethanol; for 1h; Reflux;

DOI:10.1016/j.tet.2017.05.047

upstream raw materials:

1-(4-fluorophenyl)ethanone

(4-fluorophenyl)glyoxal

Downstream raw materials:

2-(4-fluorophenyl)quinoxaline

2,2-diethoxy-1-(4-fluorophenyl)ethanone

(E)-1,4-bis(4-fluorophenyl)-2-(methylthio)but-2-ene-1,4-dione

(Z)-1,4-bis(4-fluorophenyl)-2-(methylthio)but-2-ene-1,4-dione

Refernces

• 1、 Brahmachari, Goutam,Nayek, Nayana,Karmakar, Indrajit,Nurjamal, Khondekar,Chandra, Swapan K.,Bhowmick, Anindita. "Series of Functionalized 5-(2-Arylimidazo[1,2-a]pyridin-3-yl)pyrimidine-2,4(1 H,3 H)-diones: A Water-Mediated Three-Component Catalyst-Free Protocol Revisited". . p. 8405 - 8414. Retrieved 2020/07/16.
• 2、 Poursattar Marjani, Ahmad,Khalafy, Jabbar,Farajollahi, Ayda. "Synthesis of Ethyl 2-Amino-4-benzoyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carboxylates by a One-pot, Three-Component Reaction in the Presence of TPAB". . p. 268 - 274. Retrieved 2018/11/30.