Phenylglyoxal monohydrate

Base Information

• Chemical Name: Phenylglyoxal monohydrate
• CAS No.: 78146-52-8
• Molecular Formula: C8H8O3
• Molecular Weight: 152.15
• Hs Code.: 2914390090
• ChEMBL ID: CHEMBL1364985
• DSSTox Substance ID: DTXSID401018278
• Mol file: 78146-52-8.mol

Synonyms:Phenylglyoxal monohydrate;2-OXO-2-PHENYLACETALDEHYDE HYDRATE;78146-52-8;PHENYLGLYOXALMONOHYDRATE;2-oxo-2-phenylacetaldehyde;hydrate;Phenyglyoxal monohydrate;phenylglyoxal-monohydrate;phenyl glyoxal monohydrate;Glyoxal, phenyl-, hydrate;Phenylglyoxal hydrate, 97%;MLS002454440;SCHEMBL141911;oxo(phenyl)acetaldehyde hydrate;CHEMBL1364985;YQBLQKZERMAVDO-UHFFFAOYSA-N;DTXSID401018278;HMS3039A10;Ethanone,2,2-dihydroxy-1-phenyl-;MFCD00149499;AKOS015913891;AB03966;AM86279;FS-4230;2-OXO-2-PHENYLACETALDEHYDEHYDRATE;SMR001372023;Benzeneacetaldehyde, a-oxo-, hydrate (1:1);CS-0130526;CS-0369360;A865091;J-001897;J-802273;Phenylglyoxal monohydrate, crystallized, >=97.0% (GC)

Chemical Property of Phenylglyoxal monohydrate

Chemical Property:

• Melting Point: 76-79 °C(lit.)
• Boiling Point: 293.2 °C at 760 mmHg
• Flash Point: 131.2 °C
• PSA: 43.37000
• LogP: 1.00390
• Storage Temp.: Sealed in dry,Room Temperature
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047344113
• Heavy Atom Count: 11
• Complexity: 134

Purity/Quality:

97% ^*data from raw suppliers

Phenylglyoxal monohydrate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C=O.O

Technology Process of Phenylglyoxal monohydrate

There total 6 articles about Phenylglyoxal monohydrate 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: 63.0%

2-methylthio-1-phenyl-ethanone (5398-93-6) → phenylglyoxal monohydrate (78146-52-8)

Guidance literature:

With water; In acetone; at 35 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)98629-5

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + 4-dimethylamino-N-phenacylideneaniline N-oxide (24423-91-4,97289-55-9) → 4-nitroso-N,N-dimethylaniline hydrochloride (42344-05-8) + phenylglyoxal monohydrate (78146-52-8) + 4-amino-N,N-dimethylaniline (99-98-9) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

Pr_.5:eine Verb_. aus 2-Mol 4-Nitroso-N.N-dimethyl-anilin und N.N-Dimethyl-p-phenylendiamin;

Reference yield:

1-(4-fluorophenyl)ethanone (403-42-9) → phenylglyoxal monohydrate (78146-52-8)

Guidance literature:

With selenium(IV) oxide; In 1,4-dioxane;

upstream raw materials:

2-methylthio-1-phenyl-ethanone

hydrogenchloride

4-dimethylamino-N-phenacylideneaniline N-oxide

sulfuric acid

Downstream raw materials:

2-hydroxy-1-phenyl-3-[2]pyridyl-propane-1,3-dione

(2Ξ,4R)-benzoyl-thiazolidine-4-carboxylic acid

2-(4-dimethylamino-phenylimino)-1-phenyl-ethanone

α,α-bis(4-methoxyphenyl)acetophenone