3-Bromophenylglyoxal hydrate

Base Information

• Chemical Name: 3-Bromophenylglyoxal hydrate
• CAS No.: 106134-16-1
• Molecular Formula: C8H7BrO3
• Molecular Weight: 231.046
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID90555498
• Mol file: 106134-16-1.mol

Synonyms:3-bromophenylglyoxal hydrate;106134-16-1;2-(3-bromophenyl)-2-oxoacetaldehyde;hydrate;1172443-36-5;3-BROMOPHENYLGLYOXALHYDRATE;SCHEMBL8938106;DTXSID90555498;BSHAAODAJAWMNJ-UHFFFAOYSA-N;AKOS015855151;AB48671;DS-3510;(3-Bromophenyl)(oxo)acetaldehyde--water (1/1);J-512124

Chemical Property of 3-Bromophenylglyoxal hydrate

Chemical Property:

• Vapor Pressure: 7.79E-06mmHg at 25°C
• Melting Point: 118-120 °C
• Boiling Point: 360.8 °C at 760 mmHg
• PKA: 10.49±0.41(Predicted)
• Flash Point: 172 °C
• PSA: 57.53000
• Density: 1.743±0.06 g/cm3(Predicted)
• LogP: 0.94250
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.95786
• Heavy Atom Count: 12
• Complexity: 168

Purity/Quality:

98%min ^*data from raw suppliers

3-Bromophenylglyoxal hydrate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromophenylglyoxal hydrate

There total 2 articles about 3-Bromophenylglyoxal 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:

1-(3-Bromophenyl)ethanone (2142-63-4) → 3'-bromo-2,2-dihydroxy-acetophenone (106134-16-1)

Guidance literature:

With selenium(IV) oxide; water; In 1,4-dioxane; at 50 - 55 ℃; Reflux; Inert atmosphere; Schlenk technique;

DOI:10.1021/ja409859x

Reference yield:

2-(3-bromophenyl)-2-oxoacetaldehyde (701-37-1) → 3'-bromo-2,2-dihydroxy-acetophenone (106134-16-1)

Guidance literature:

With water; Reflux;

DOI:10.3906/kim-1408-32

Reference yield: 95.0%

3'-bromo-2,2-dihydroxy-acetophenone (106134-16-1) → α-diazo-m-bromoacetophenone (7023-79-2)

Guidance literature:

With caesium carbonate; toluene-4-sulfonic acid hydrazide; In chloroform; at 20 ℃; for 0.0833333h;

DOI:10.1016/j.tet.2014.10.044

upstream raw materials:

1-(3-Bromophenyl)ethanone

2-(3-bromophenyl)-2-oxoacetaldehyde

Downstream raw materials:

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

1-(3-Bromo-phenyl)-4,4,8,8-tetramethyl-2,4,5,7,8,9-hexahydro-3H-pyrrolo[2,3,4-kl]acridin-10-one

(S)-(-)-2-(3-bromophenyl)-2-hydroxy-3-nitropropanal

C₁₇H₁₃BrF₃NO₂

Refernces

• 1、 Rimaz, Mehdi. "Two efficient one-pot approaches for regioselective synthesis of new 3-arylpyridazino[4,3-c]quinolin-5(6H)-ones". . p. 1529 - 1534. Retrieved 2015.
• 2、 Rimaz, Mehdi,Pourhossein, Paria,Khalili, Behzad. "Regiospecific one-pot, combinatorial synthesis of new substituted pyrimido[4,5-c]pyridazines as potential monoamine oxidase inhibitors". . p. 244 - 254. Retrieved 2015/05/27.