2-(4-Chlorophenyl)-2-oxoacetaldehyde

Base Information

• Chemical Name: 2-(4-Chlorophenyl)-2-oxoacetaldehyde
• CAS No.: 4996-21-8
• Molecular Formula: C8H5ClO2^.H2O
• Molecular Weight: 186.595
• Hs Code.: 2914700090
• NSC Number: 110780
• DSSTox Substance ID: DTXSID80964479
• Nikkaji Number: J429.038K
• Wikidata: Q72457000
• ChEMBL ID: CHEMBL2354900
• Mol file: 4996-21-8.mol

Synonyms:2-(4-chlorophenyl)-2-oxoacetaldehyde;4998-15-6;p-chlorophenylglyoxal;(4-CHLORO-PHENYL)-OXO-ACETALDEHYDE;(4-chlorophenyl)(oxo)acetaldehyde;4-chlorophenylglyoxal;NSC110780;4-chloro-phenylglyoxal;SCHEMBL1673734;CHEMBL2354900;DTXSID80964479;(4-chlorophenyl)-oxo-acetaldehyde;XVVGBFGMWMOBLB-UHFFFAOYSA-N;2-oxo-2-(4-chlorophenyl)acetaldehyde;AKOS005136231;NSC-110780;NCGC00184200-01;NCGC00184200-02;(4-Chloro-phenyl)-oxo-acetaldehyde;hydrate;CS-0312080;FT-0735359;A18815;A19745;O10480

Chemical Property of 2-(4-Chlorophenyl)-2-oxoacetaldehyde

Chemical Property:

• Vapor Pressure: 3.13E-05mmHg at 25°C
• Boiling Point: 341.3 °C at 760 mmHg
• PKA: 10.42±0.41(Predicted)
• Flash Point: 160.2 °C
• PSA: 43.37000
• Density: 1.454±0.06 g/cm3(Predicted)
• LogP: 1.65730
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 167.9978071
• Heavy Atom Count: 11
• Complexity: 160

Purity/Quality:

98%min ^*data from raw suppliers

4-Chlorophenylglyoxalhydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)C=O)Cl

Technology Process of 2-(4-Chlorophenyl)-2-oxoacetaldehyde

There total 3 articles about 2-(4-Chlorophenyl)-2-oxoacetaldehyde 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: 80.0%

para-chloroacetophenone (99-91-2) → 1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone (4996-21-8)

Guidance literature:

With selenium(IV) oxide; In 1,4-dioxane; water; at 100 ℃; for 0.25h; Microwave irradiation;

DOI:10.1021/co4000198

Reference yield: 70.0%

4-chlorobenzoylmethyl bromide (536-38-9) → 1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone (4996-21-8)

Guidance literature:

With water; hydrogen bromide; In dimethyl sulfoxide; at 80 ℃; for 5h;

Reference yield:

4-chlorophenylglyoxal (4998-15-6) → 1-(4-chloro-phenyl)-2,2-dihydroxy-ethanone (4996-21-8)

Guidance literature:

With water; Reflux;

DOI:10.1016/j.tetlet.2011.05.130

upstream raw materials:

4-chlorobenzoylmethyl bromide

para-chloroacetophenone

4-chlorophenylglyoxal

Downstream raw materials:

9-(4-chlorobenzoyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

2-tert-butylimino-1-(4-chlorophenyl)ethanone

1-(4-bromophenyl)-2-(4-chlorophenyl)-3-((4-chlorophenyl)amino)-6,6-dimethyl-6,7-dihydro-1H-indol-4(5H)-one

1-(4-bromophenyl)-2-(4-chlorophenyl)-3-((4-chlorophenyl)amino)-6,7-dihydro-1H-indol-4(5H)-one

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、 Marjani, Ahmad Poursattar,Khalafy, Jabbar,Arlan, Fatemeh Majidi,Eyni, Elham. "A simple protocol for the green synthesis of a new series of pyrimido[4,5b][1,6]naphthyridines in the presence of silver nanoparticles (AgNPs)". . p. 1 - 9. Retrieved 2019/04/17.